N-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

C31H37N3O4 — CID 162758671

IUPACN-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)NC(C)=C(c2cccc(C(C)C)c2)c2cccc(C(C)C)c2)c1O
InChIInChI=1S/C31H37N3O4/c1-18(2)22-10-8-12-24(16-22)27(25-13-9-11-23(17-25)19(3)4)20(5)33-30(36)21(6)34-31(37)28-29(35)26(38-7)14-15-32-28/h8-19,21,35H,1-7H3,(H,33,36)(H,34,37)/t21-/m0/s1
InChIKeyYSJQYZWGVJAZMN-NRFANRHFSA-N
MW515.65 g/mol
LogP5.76
Rot. Bonds9

About N-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

N-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (PubChem CID 162758671) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is N-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
PubChem CID162758671
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC NameN-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)NC(C)=C(c2cccc(C(C)C)c2)c2cccc(C(C)C)c2)c1O
InChIInChI=1S/C31H37N3O4/c1-18(2)22-10-8-12-24(16-22)27(25-13-9-11-23(17-25)19(3)4)20(5)33-30(36)21(6)34-31(37)28-29(35)26(38-7)14-15-32-28/h8-19,21,35H,1-7H3,(H,33,36)(H,34,37)/t21-/m0/s1
InChIKeyYSJQYZWGVJAZMN-NRFANRHFSA-N
XLogP5.76
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162758675
[2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate
CID 162758758
3-hydroxy-4-methoxy-N-[(2S)-3-oxobutan-2-yl]pyridine-2-carboxamide
CID 163574923
3-hydroxy-4-methoxy-N-propan-2-ylpyridine-2-carboxamide
CID 142553714
[2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162758980
[2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162758704
[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029
(2-phenoxy-2-phenylethyl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 145114799
3-pyridin-3-ylbutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 175020711
3-hydroxy-4-methoxy-N-(1-oxopropan-2-yl)pyridine-2-carboxamide
CID 138538614
[(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462863
3-hydroxy-4-methoxy-N-[1-(4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 142046009

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (CID 162758671) is N-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is COc1ccnc(C(=O)N[C@@H](C)C(=O)NC(C)=C(c2cccc(C(C)C)c2)c2cccc(C(C)C)c2)c1O.
What is the InChIKey of N-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The InChIKey is YSJQYZWGVJAZMN-NRFANRHFSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-18(2)22-10-8-12-24(16-22)27(25-13-9-11-23(17-25)19(3)4)20(5)33-30(36)21(6)34-31(37)28-29(35)26(38-7)14-15-32-28/h8-19,21,35H,1-7H3,(H,33,36)(H,34,37)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
N-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide has a molecular weight of 515.65 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 162758671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).