8-guanidinooctanoyl-Asp-2-(4-methoxyphenyl)ethylamide
Basic information
- CAS
126631-86-5- Standard SMILES
COc1ccc(CCNC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCN=C(N)N)cc1- InChIKey
LVVRYABDHQGPGK-SFHVURJKSA-N- Molecular formula
- C22H35N5O5
- Average molar mass
- 449.5 g/mol
- Monoisotopic mass
- 449.26381923
Overview
a peptide mimetic of the natural fgn binding sequence; structure given in first source
Names & identifiers
- Preferred name
- 8-guanidinooctanoyl-Asp-2-(4-methoxyphenyl)ethylamide
- IUPAC
- (3S)-3-[8-(diaminomethylideneamino)octanoylamino]-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid
- English name
- 8-guanidinooctanoyl-Asp-2-(4-methoxyphenyl)ethylamide
- Molecular formula
- C22H35N5O5
- Molecular weight
- 449.54
Names & synonyms
8-Guanidinooctanoyl-asp-2-(4-methoxyphenyl)ethylamide126631-86-5DTXSID301552593-((((8-Aminoiminomethyl)amino)-1-oxooctyl)amino)4-(2-(4-methoxyphenyl)ethyl)amino-4-oxobutanoic acidButanoic acid, 3-((8-((aminoiminomethyl)amino)-1-oxooctyl)amino)-4-((2-(4-methoxyphenyl)ethyl)amino)-4-oxo-, (S)-RefChem:107108DTXCID2077750SC-47643SC 47643N~2~-{8-[(Diaminomethylidene)amino]octanoyl}-N-[2-(4-methoxyphenyl)ethyl]-L-alpha-asparagineButanoic acid, 3-[[8-[(aminoiminomethyl)amino]-1-oxooctyl]amino]-4-[[2-(4-methoxyphenyl)ethyl]amino]-4-oxo-, (3S)-
Database identifiers
- CAS
126631-86-5- PubChem CID
- 124392
- DTXSID
DTXSID30155259- Nikkaji
- J557.434J
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 169 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 16
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 602
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Compound notes
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