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

C25H27N5O4 — CID 25158029

IUPAC(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1cccn(C(c2ccccc2)c2ccccc2)c1=O)C(=O)O
InChIInChI=1S/C25H27N5O4/c26-25(27)28-15-7-14-20(24(33)34)29-22(31)19-13-8-16-30(23(19)32)21(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,8-13,16,20-21H,7,14-15H2,(H,29,31)(H,33,34)(H4,26,27,28)/t20-/m0/s1
InChIKeyKCLMFTSYOSHYAX-FQEVSTJZSA-N
MW461.52 g/mol
LogP1.72
Rot. Bonds10

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

(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 25158029) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID25158029
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1cccn(C(c2ccccc2)c2ccccc2)c1=O)C(=O)O
InChIInChI=1S/C25H27N5O4/c26-25(27)28-15-7-14-20(24(33)34)29-22(31)19-13-8-16-30(23(19)32)21(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,8-13,16,20-21H,7,14-15H2,(H,29,31)(H,33,34)(H4,26,27,28)/t20-/m0/s1
InChIKeyKCLMFTSYOSHYAX-FQEVSTJZSA-N
XLogP1.72
TPSA152.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 89250492
(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)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid
CID 143710002
5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 143710124
(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
tert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate
CID 86622143
1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid
CID 143710147
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 25155211
2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 143710061
(2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 25156297
2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 123280512
(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-(2,2-diphenylethylamino)pentanamide
CID 54186438

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 25158029) is (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[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-(diaminomethylideneamino)pentanoic acid?
The InChIKey is KCLMFTSYOSHYAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N5O4/c26-25(27)28-15-7-14-20(24(33)34)29-22(31)19-13-8-16-30(23(19)32)21(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,8-13,16,20-21H,7,14-15H2,(H,29,31)(H,33,34)(H4,26,27,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 461.52 g/mol, XLogP of 1.72, 10 rotatable bonds, 4 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-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 25158029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).