(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid

C25H32N4O4 — CID 15391509

IUPAC(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCNC(=O)[C@@H](CCC(=O)O)NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C25H32N4O4/c26-24(27)20-12-9-19(10-13-20)8-4-5-17-28-25(33)21(14-16-23(31)32)29-22(30)15-11-18-6-2-1-3-7-18/h1-3,6-7,9-10,12-13,21H,4-5,8,11,14-17H2,(H3,26,27)(H,28,33)(H,29,30)(H,31,32)/t21-/m1/s1
InChIKeyDKHAFTSYZMGOQL-OAQYLSRUSA-N
MW452.56 g/mol
LogP2.39
Rot. Bonds14

About (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid

(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid (PubChem CID 15391509) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
PubChem CID15391509
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCNC(=O)[C@@H](CCC(=O)O)NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C25H32N4O4/c26-24(27)20-12-9-19(10-13-20)8-4-5-17-28-25(33)21(14-16-23(31)32)29-22(30)15-11-18-6-2-1-3-7-18/h1-3,6-7,9-10,12-13,21H,4-5,8,11,14-17H2,(H3,26,27)(H,28,33)(H,29,30)(H,31,32)/t21-/m1/s1
InChIKeyDKHAFTSYZMGOQL-OAQYLSRUSA-N
XLogP2.39
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.39
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

(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid
CID 15391511
ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 15391507
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide
CID 122193308
(2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide
CID 158669430
(2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 10389665
5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid
CID 123334302
5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 123811855
tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate
CID 54212909
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid?
The IUPAC name of (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid (CID 15391509) is (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid.
What is the SMILES notation for (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid?
The canonical SMILES for (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid is [H]/N=C(\N)c1ccc(CCCCNC(=O)[C@@H](CCC(=O)O)NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid?
The InChIKey is DKHAFTSYZMGOQL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32N4O4/c26-24(27)20-12-9-19(10-13-20)8-4-5-17-28-25(33)21(14-16-23(31)32)29-22(30)15-11-18-6-2-1-3-7-18/h1-3,6-7,9-10,12-13,21H,4-5,8,11,14-17H2,(H3,26,27)(H,28,33)(H,29,30)(H,31,32)/t21-/m1/s1.
What are the key properties of (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid?
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid has a molecular weight of 452.56 g/mol, XLogP of 2.39, 14 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid is sourced from PubChem (CID 15391509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).