(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid

C24H30N4O4 — CID 57170787

IUPAC(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C24H30N4O4/c25-23(26)19-12-10-18(11-13-19)8-4-5-9-21(29)28-20(16-22(30)31)24(32)27-15-14-17-6-2-1-3-7-17/h1-3,6-7,10-13,20H,4-5,8-9,14-16H2,(H3,25,26)(H,27,32)(H,28,29)(H,30,31)/t20-/m0/s1
InChIKeyIUOBZNSQYWLVKK-FQEVSTJZSA-N
MW438.53 g/mol
LogP2.00
Rot. Bonds13

About (3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid

(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid (PubChem CID 57170787) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is (3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
PubChem CID57170787
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C24H30N4O4/c25-23(26)19-12-10-18(11-13-19)8-4-5-9-21(29)28-20(16-22(30)31)24(32)27-15-14-17-6-2-1-3-7-17/h1-3,6-7,10-13,20H,4-5,8-9,14-16H2,(H3,25,26)(H,27,32)(H,28,29)(H,30,31)/t20-/m0/s1
InChIKeyIUOBZNSQYWLVKK-FQEVSTJZSA-N
XLogP2.00
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate
CID 54212909
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid
CID 19757318
(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
CID 19757354
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid
CID 15391511
(2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 10389665
(2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 11754137
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
CID 54094815
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 19757362

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid?
The IUPAC name of (3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid (CID 57170787) is (3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid.
What is the SMILES notation for (3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid?
The canonical SMILES for (3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid is [H]/N=C(\N)c1ccc(CCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of (3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid?
The InChIKey is IUOBZNSQYWLVKK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N4O4/c25-23(26)19-12-10-18(11-13-19)8-4-5-9-21(29)28-20(16-22(30)31)24(32)27-15-14-17-6-2-1-3-7-17/h1-3,6-7,10-13,20H,4-5,8-9,14-16H2,(H3,25,26)(H,27,32)(H,28,29)(H,30,31)/t20-/m0/s1.
What are the key properties of (3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid?
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid has a molecular weight of 438.53 g/mol, XLogP of 2.00, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid is sourced from PubChem (CID 57170787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).