(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

C54H58F3N9O9 — CID 162148557

IUPAC(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
SMILESCOC(=O)[C@@H](CCC/N=C(\C)N)NC(=O)c1cccn(C(c2ccccc2)c2ccccc2)c1=O.NC(N)=NCCC[C@@H](NC(=O)c1cccn(C(c2ccccc2)c2ccccc2)c1=O)C(=O)O.O=CC(F)(F)F
InChIInChI=1S/C27H30N4O4.C25H27N5O4.C2HF3O/c1-19(28)29-17-9-16-23(27(34)35-2)30-25(32)22-15-10-18-31(26(22)33)24(20-11-5-3-6-12-20)21-13-7-4-8-14-21;26-25(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;3-2(4,5)1-6/h3-8,10-15,18,23-24H,9,16-17H2,1-2H3,(H2,28,29)(H,30,32);1-6,8-13,16,20-21H,7,14-15H2,(H,29,31)(H,33,34)(H4,26,27,28);1H/t23-;20-;/m11./s1
InChIKeyZKWROYNQNTZQNB-FAAASRTMSA-N
MW1034.11 g/mol
LogP5.38
Rot. Bonds20

About (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

(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 (PubChem CID 162148557) has the molecular formula C54H58F3N9O9 and a molecular weight of 1034.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162148557
Molecular FormulaC54H58F3N9O9
Molecular Weight1034.11 g/mol
Exact Mass1033.43
IUPAC Name(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
SMILESCOC(=O)[C@@H](CCC/N=C(\C)N)NC(=O)c1cccn(C(c2ccccc2)c2ccccc2)c1=O.NC(N)=NCCC[C@@H](NC(=O)c1cccn(C(c2ccccc2)c2ccccc2)c1=O)C(=O)O.O=CC(F)(F)F
InChIInChI=1S/C27H30N4O4.C25H27N5O4.C2HF3O/c1-19(28)29-17-9-16-23(27(34)35-2)30-25(32)22-15-10-18-31(26(22)33)24(20-11-5-3-6-12-20)21-13-7-4-8-14-21;26-25(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;3-2(4,5)1-6/h3-8,10-15,18,23-24H,9,16-17H2,1-2H3,(H2,28,29)(H,30,32);1-6,8-13,16,20-21H,7,14-15H2,(H,29,31)(H,33,34)(H4,26,27,28);1H/t23-;20-;/m11./s1
InChIKeyZKWROYNQNTZQNB-FAAASRTMSA-N
XLogP5.38
TPSA285.65 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001034.11
LogP ≤ 55.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622171
(2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 25156297
tert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate
CID 86622143
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate
CID 143710066
(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[(2-methylcyclopropyl)amino]pentanoic acid
CID 143710002
(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
1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid
CID 143710147
5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 143710124

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)[C@@H](CCC/N=C(\C)N)NC(=O)c1cccn(C(c2ccccc2)c2ccccc2)c1=O.NC(N)=NCCC[C@@H](NC(=O)c1cccn(C(c2ccccc2)c2ccccc2)c1=O)C(=O)O.O=CC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is ZKWROYNQNTZQNB-FAAASRTMSA-N. The full InChI is InChI=1S/C27H30N4O4.C25H27N5O4.C2HF3O/c1-19(28)29-17-9-16-23(27(34)35-2)30-25(32)22-15-10-18-31(26(22)33)24(20-11-5-3-6-12-20)21-13-7-4-8-14-21;26-25(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;3-2(4,5)1-6/h3-8,10-15,18,23-24H,9,16-17H2,1-2H3,(H2,28,29)(H,30,32);1-6,8-13,16,20-21H,7,14-15H2,(H,29,31)(H,33,34)(H4,26,27,28);1H/t23-;20-;/m11./s1.
What are the key properties of (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?
(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 has a molecular weight of 1034.11 g/mol, XLogP of 5.38, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162148557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).