N-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

C31H39N3O8 — CID 162758662

IUPACN-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(c2ccc(OC)c(OC)c2)[C@H](C)NC(=O)[C@@H](NC(=O)c2nccc(OC)c2O)C(C)C)cc1OC
InChIInChI=1S/C31H39N3O8/c1-17(2)27(34-31(37)28-29(35)23(40-6)13-14-32-28)30(36)33-18(3)26(19-9-11-21(38-4)24(15-19)41-7)20-10-12-22(39-5)25(16-20)42-8/h9-18,26-27,35H,1-8H3,(H,33,36)(H,34,37)/t18-,27-/m0/s1
InChIKeyPEIKBTWOWANQTA-MYUZEXMDSA-N
MW581.67 g/mol
LogP3.92
Rot. Bonds13

About N-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

N-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (PubChem CID 162758662) has the molecular formula C31H39N3O8 and a molecular weight of 581.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
PubChem CID162758662
Molecular FormulaC31H39N3O8
Molecular Weight581.67 g/mol
Exact Mass581.27
IUPAC NameN-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(c2ccc(OC)c(OC)c2)[C@H](C)NC(=O)[C@@H](NC(=O)c2nccc(OC)c2O)C(C)C)cc1OC
InChIInChI=1S/C31H39N3O8/c1-17(2)27(34-31(37)28-29(35)23(40-6)13-14-32-28)30(36)33-18(3)26(19-9-11-21(38-4)24(15-19)41-7)20-10-12-22(39-5)25(16-20)42-8/h9-18,26-27,35H,1-8H3,(H,33,36)(H,34,37)/t18-,27-/m0/s1
InChIKeyPEIKBTWOWANQTA-MYUZEXMDSA-N
XLogP3.92
TPSA137.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide with MolForge

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Related Compounds

[2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162758713
3-hydroxy-4-methoxy-N-propan-2-ylpyridine-2-carboxamide
CID 142553714
[2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162758846
[2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162758831
3-hydroxy-4-methoxy-N-[(2S)-3-oxobutan-2-yl]pyridine-2-carboxamide
CID 163574923
3-hydroxy-4-methoxy-N-[1-(4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 142046009
3-hydroxy-4-methoxy-N-(1-oxopropan-2-yl)pyridine-2-carboxamide
CID 138538614
[2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162758794
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]butanoate
CID 121463633
[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199293
[2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate
CID 162758959
[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472781

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (CID 162758662) is N-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is COc1ccc(C(c2ccc(OC)c(OC)c2)[C@H](C)NC(=O)[C@@H](NC(=O)c2nccc(OC)c2O)C(C)C)cc1OC.
What is the InChIKey of N-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The InChIKey is PEIKBTWOWANQTA-MYUZEXMDSA-N. The full InChI is InChI=1S/C31H39N3O8/c1-17(2)27(34-31(37)28-29(35)23(40-6)13-14-32-28)30(36)33-18(3)26(19-9-11-21(38-4)24(15-19)41-7)20-10-12-22(39-5)25(16-20)42-8/h9-18,26-27,35H,1-8H3,(H,33,36)(H,34,37)/t18-,27-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
N-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide has a molecular weight of 581.67 g/mol, XLogP of 3.92, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 162758662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).