N-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide

C26H29N3O6 — CID 42597317

IUPACN-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C(O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c(=O)ccc2C)cc1OC
InChIInChI=1S/C26H29N3O6/c1-16-9-12-22(30)29-23(16)25(32)28-19(13-17-7-5-4-6-8-17)24(31)26(33)27-15-18-10-11-20(34-2)21(14-18)35-3/h4-12,14,19,24,31H,13,15H2,1-3H3,(H,27,33)(H,28,32)(H,29,30)/t19-,24?/m0/s1
InChIKeyOARDTPSTOMWSCJ-XGLRFROISA-N
MW479.53 g/mol
LogP1.72
Rot. Bonds10

About N-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide

N-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide (PubChem CID 42597317) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is N-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide
PubChem CID42597317
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC NameN-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C(O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c(=O)ccc2C)cc1OC
InChIInChI=1S/C26H29N3O6/c1-16-9-12-22(30)29-23(16)25(32)28-19(13-17-7-5-4-6-8-17)24(31)26(33)27-15-18-10-11-20(34-2)21(14-18)35-3/h4-12,14,19,24,31H,13,15H2,1-3H3,(H,27,33)(H,28,32)(H,29,30)/t19-,24?/m0/s1
InChIKeyOARDTPSTOMWSCJ-XGLRFROISA-N
XLogP1.72
TPSA129.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxo-1H-quinoline-2-carboxamide
CID 166624522
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid
CID 70204739
4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4883303
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 55420565
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635
N-[N'-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamimidoyl]-2-methylpropanamide
CID 123205154
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 8979838
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
CID 142682866
2-(benzhydrylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 46631034
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide (CID 42597317) is N-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide is COc1ccc(CNC(=O)C(O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c(=O)ccc2C)cc1OC.
What is the InChIKey of N-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide?
The InChIKey is OARDTPSTOMWSCJ-XGLRFROISA-N. The full InChI is InChI=1S/C26H29N3O6/c1-16-9-12-22(30)29-23(16)25(32)28-19(13-17-7-5-4-6-8-17)24(31)26(33)27-15-18-10-11-20(34-2)21(14-18)35-3/h4-12,14,19,24,31H,13,15H2,1-3H3,(H,27,33)(H,28,32)(H,29,30)/t19-,24?/m0/s1.
What are the key properties of N-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide?
N-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide has a molecular weight of 479.53 g/mol, XLogP of 1.72, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-6-oxo-1H-pyridine-2-carboxamide is sourced from PubChem (CID 42597317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).