(3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

C25H28N4O6 — CID 70298230

IUPAC(3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(/C=C\CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H28N4O6/c26-23(27)18-12-10-16(11-13-18)6-4-5-9-21(30)28-19(15-22(31)32)24(33)29-20(25(34)35)14-17-7-2-1-3-8-17/h1-4,6-8,10-13,19-20H,5,9,14-15H2,(H3,26,27)(H,28,30)(H,29,33)(H,31,32)(H,34,35)/b6-4-/t19-,20-/m0/s1
InChIKeyYDJXDTNSRHZNRA-RXAWACCASA-N
MW480.52 g/mol
LogP1.54
Rot. Bonds13

About (3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (PubChem CID 70298230) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is (3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
PubChem CID70298230
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name(3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(/C=C\CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H28N4O6/c26-23(27)18-12-10-16(11-13-18)6-4-5-9-21(30)28-19(15-22(31)32)24(33)29-20(25(34)35)14-17-7-2-1-3-8-17/h1-4,6-8,10-13,19-20H,5,9,14-15H2,(H3,26,27)(H,28,30)(H,29,33)(H,31,32)(H,34,35)/b6-4-/t19-,20-/m0/s1
InChIKeyYDJXDTNSRHZNRA-RXAWACCASA-N
XLogP1.54
TPSA182.67 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 67798104
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 70057701
(3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 10478278
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid
CID 70673825
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid
CID 89159997
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18486202
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (CID 70298230) is (3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(/C=C\CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The InChIKey is YDJXDTNSRHZNRA-RXAWACCASA-N. The full InChI is InChI=1S/C25H28N4O6/c26-23(27)18-12-10-16(11-13-18)6-4-5-9-21(30)28-19(15-22(31)32)24(33)29-20(25(34)35)14-17-7-2-1-3-8-17/h1-4,6-8,10-13,19-20H,5,9,14-15H2,(H3,26,27)(H,28,30)(H,29,33)(H,31,32)(H,34,35)/b6-4-/t19-,20-/m0/s1.
What are the key properties of (3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid has a molecular weight of 480.52 g/mol, XLogP of 1.54, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70298230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).