(S)-2-((2S,3S)-2-((3S,4S)-4-((S)-2-((S)-2-((S)-2-((S)-2-Amino-3-methyl-butanoylamino)-3-hydroxypropanoylamino)-4-carbamoylbutanoylamino)-3-carbamoylpropanoylamino)-3-hydroxy-6-methyl-heptanoylamino)-3-methyl-pentanoylamino)-3-methyl-butyric acid
Basic information
- CAS
124020-60-6- Standard SMILES
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)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
FLWKEOUQUFIEEX-RBXVSGTMSA-N- Molecular formula
- C36H65N9O12
- Average molar mass
- 816 g/mol
- Monoisotopic mass
- 815.47526854
Names & identifiers
- Preferred name
- (S)-2-((2S,3S)-2-((3S,4S)-4-((S)-2-((S)-2-((S)-2-((S)-2-Amino-3-methyl-butanoylamino)-3-hydroxypropanoylamino)-4-carbamoylbutanoylamino)-3-carbamoylpropanoylamino)-3-hydroxy-6-methyl-heptanoylamino)-3-methyl-pentanoylamino)-3-methyl-butyric acid
- IUPAC
- (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(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-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
Names & synonyms
124020-60-6H-Val-Ser-Gln-Asn-Sta-Ile-Val-OHU-85549E(S)-2-((2S,3S)-2-((3S,4S)-4-((S)-2-((S)-2-((S)-2-((S)-2-Amino-3-methyl-butanoylamino)-3-hydroxypropanoylamino)-4-carbamoylbutanoylamino)-3-carbamoylpropanoylamino)-3-hydroxy-6-methyl-heptanoylamino)-3-methyl-pentanoylamino)-3-methyl-butyric acid(S)-2-{(2S,3S)-2-[(3S,4S)-4-((S)-2-{(S)-2-[(S)-2-((S)-2-Amino-3-methyl-butanoylamino)-3-hydroxypropanoylamino]-4-carbamoylbutanoylamino}-3-carbamoylpropanoylamino)-3-hydroxy-6-methyl-heptanoylamino]-3-methyl-pentanoylamino}-3-methyl-butyric acidDTXSID80154191(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(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-hydroxy-6-methyl-heptanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoic acidL-Valyl-L-seryl-L-glutaminyl-N~1~-[(3S,4S)-1-{[(2S,3S)-1-{[(1S)-1-carboxy-2-methylpropyl]amino}-3-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-L-aspartamide
Database identifiers
Properties
Computed structural properties
- XLogP
- -4.4
- Topological polar surface area
- 365 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 27
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,410
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