(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-carbamoyl-butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
- Iupac Name：(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]
pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
- CAS No.: 77727-17-4
- Molecular Weight：456.49668
- Modify Date.: 2022-11-12 03:36
1. Names and Identifiers
- 1.1 Name
- (2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-carbamoyl-butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
- 1.2 Synonyms
(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-carbamoyl-butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid DermaPep A410 Glycyl-L-glutaminyl-L-prolyl-L-arginine Palmitoyl Tetrapeptide-3, Palmitoyl Tetrapeptide-7 Palmitoyl Tetrapeptide-7, DermaPep A410, Regestril Tetrapeptide-7
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- 1.3 CAS No.
- 77727-17-4
- 1.4 CID
- 127555
- 1.5 Molecular Formula
- C18H32N8O6 (isomer)
- 1.6 Inchi
- InChI=1S/C18H32N8O6/c19-9-14(28)24-10(5-6-13(20)27)16(30)26-8-2-4-12(26)15(29)25-11(17(31)32)3-1-7-23-18(21)22/h10-12H,1-9,19H2,(H2,20,27)(H,24,28)(H,25,29)(H,31,32)(H4,21,22,23)/t10-,11-,12-/m0/s1
- 1.7 InChIkey
- UEJYSALTSUZXFV-SRVKXCTJSA-N
- 1.8 Canonical Smiles
- C1CC(N(C1)C(=O)C(CCC(=O)N)NC(=O)CN)C(=O)NC(CCCN=C(N)N)C(=O)O
- 1.9 Isomers Smiles
- C1C[C@H](N(C1)C(=O)[C@H](CCC(=O)N)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
2. Properties
- 2.1 Density
- 1.6±0.1 g/cm3 (Predicted)
- 2.1 Refractive index
- 1.676 (Predicted)
- 2.1 PSA
- 254.79000
- 2.1 logP
- -3.21 (Predicted)
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Computational chemical data
- Molecular Weight: 456.49668g/mol
- Molecular Formula: C18H32N8O6
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 456.24448077
- Monoisotopic Mass: 456.24448077
- Complexity: 739
- Rotatable Bond Count: 13
- Hydrogen Bond Donor Count: 7
- Hydrogen Bond Acceptor Count: 8
- Topological Polar Surface Area: 249
- Heavy Atom Count: 32
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcfB7+AAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCAPAAgAoAAGQPAAAAAEAAAAAAIGIAAACQBIAgCAUQAAEFgCQAACcEwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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6. Realated Product Infomation
![(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-carbamoyl-butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid structure](http://structimg.guidechem.com/4/40/338439.png)
![(2S)-1-[(2S)-1-[(2S)-5-(Diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid](https://structimg.guidechem.com/6/54/3222533.png)
![(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-Amino-3-hydroxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid](https://structimg.guidechem.com/3/3/3355142.png)
![(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-Amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid](https://structimg.guidechem.com/7/19/3197778.png)
![Benzoic acid,3-[(2-aminoacetyl)amino]-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-](https://structimg.guidechem.com/3/27/246506.png)
skype
1YR
