(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid

C28H31N3O4 — CID 143710002

IUPAC(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid
SMILESCC1CC1NCCC[C@H](NC(=O)c1cccn(C(c2ccccc2)c2ccccc2)c1=O)C(=O)O
InChIInChI=1S/C28H31N3O4/c1-19-18-24(19)29-16-8-15-23(28(34)35)30-26(32)22-14-9-17-31(27(22)33)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,9-14,17,19,23-25,29H,8,15-16,18H2,1H3,(H,30,32)(H,34,35)/t19?,23-,24?/m0/s1
InChIKeyVABWHIUULODZAQ-JWLIYLPMSA-N
MW473.57 g/mol
LogP3.45
Rot. Bonds11

About (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid

(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid (PubChem CID 143710002) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid
PubChem CID143710002
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid
SMILESCC1CC1NCCC[C@H](NC(=O)c1cccn(C(c2ccccc2)c2ccccc2)c1=O)C(=O)O
InChIInChI=1S/C28H31N3O4/c1-19-18-24(19)29-16-8-15-23(28(34)35)30-26(32)22-14-9-17-31(27(22)33)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,9-14,17,19,23-25,29H,8,15-16,18H2,1H3,(H,30,32)(H,34,35)/t19?,23-,24?/m0/s1
InChIKeyVABWHIUULODZAQ-JWLIYLPMSA-N
XLogP3.45
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25158029
(2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 89250492
methyl (2S)-4-amino-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]butanoate
CID 59774998
(2R)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid;methyl (2R)-5-(1-aminoethylideneamino)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoate;2,2,2-trifluoroacetaldehyde
CID 162148557
(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 69269494
5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 143710062
(2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid
CID 25155209
(2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622138
(2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid
CID 57078416
2-[(2-hydroxybenzoyl)amino]pentanoic acid
CID 43630253
5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 143710124
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid (CID 143710002) is (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid is CC1CC1NCCC[C@H](NC(=O)c1cccn(C(c2ccccc2)c2ccccc2)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid?
The InChIKey is VABWHIUULODZAQ-JWLIYLPMSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-19-18-24(19)29-16-8-15-23(28(34)35)30-26(32)22-14-9-17-31(27(22)33)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,9-14,17,19,23-25,29H,8,15-16,18H2,1H3,(H,30,32)(H,34,35)/t19?,23-,24?/m0/s1.
What are the key properties of (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid?
(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid has a molecular weight of 473.57 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid is sourced from PubChem (CID 143710002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).