Basic information
- CAS
124020-61-7- Standard SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C- InChIKey
ORXLSWQOYHIVKX-LURVAWHWSA-N- Molecular formula
- C42H68N10O11
- Average molar mass
- 889 g/mol
- Monoisotopic mass
- 888.50690302
Names & identifiers
- Preferred name
- H-Val-Ser-Gln-Asn-Phe-psi(CH2N)-Pro-Ile-Val-OH
- IUPAC
- (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
Names & synonyms
H-Val-Ser-Gln-Asn-Phe-psi(CH2N)-Pro-Ile-Val-OHU-84645E124020-61-7CHEMBL77671DTXSID40154192BDBM50009256H-Val-Ser-Gln-Asn-Phe-.psi.[CH2N]-Pro-Ile-Val-OH(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoic acid2-{1-[1-(2-{1-[1-(1-amino-2-methyl-(1S)-butanamide-2-hydroxyethylcarboxamido)-3-carbamoylpropylcarboxamido]-2-carbamoylethylcarboxamido}-3-phenylpropyl)tetrahydro-1H-2-pyrrolylcarboxamido]-2-methylbutylcarboxamido}-3-methylbutanoic acidL-Valyl-L-seryl-L-glutaminyl-N~1~-{(2S)-1-[(2S)-2-{[(2S,3S)-1-{[(1S)-1-carboxy-2-methylpropyl]amino}-3-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-3-phenylpropan-2-yl}-L-aspartamide
Database identifiers
- CAS
124020-61-7- PubChem CID
- 451655
- DTXSID
DTXSID40154192
Properties
Computed structural properties
- XLogP
- -2.8
- Topological polar surface area
- 348 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 27
- Heavy atoms
- 63
- Formal charge
- 0
- Complexity
- 1,590
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…