N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide

C31H40N4O5 — CID 58583647

IUPACN-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide
SMILESCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](C)C(=O)NC2CC3CCC2C3)cc(N2CCCC2=O)n1
InChIInChI=1S/C31H40N4O5/c1-19(30(38)32-24-16-21-10-11-22(24)14-21)13-26(36)25(15-20-7-4-3-5-8-20)33-31(39)23-17-27(34-28(18-23)40-2)35-12-6-9-29(35)37/h3-5,7-8,17-19,21-22,24-26,36H,6,9-16H2,1-2H3,(H,32,38)(H,33,39)/t19-,21?,22?,24?,25+,26+/m1/s1
InChIKeySWHIKWQQPQXHAQ-JANXGGRPSA-N
MW548.68 g/mol
LogP3.25
Rot. Bonds11

About N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide

N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide (PubChem CID 58583647) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide
PubChem CID58583647
Molecular FormulaC31H40N4O5
Molecular Weight548.68 g/mol
Exact Mass548.30
IUPAC NameN-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide
SMILESCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](C)C(=O)NC2CC3CCC2C3)cc(N2CCCC2=O)n1
InChIInChI=1S/C31H40N4O5/c1-19(30(38)32-24-16-21-10-11-22(24)14-21)13-26(36)25(15-20-7-4-3-5-8-20)33-31(39)23-17-27(34-28(18-23)40-2)35-12-6-9-29(35)37/h3-5,7-8,17-19,21-22,24-26,36H,6,9-16H2,1-2H3,(H,32,38)(H,33,39)/t19-,21?,22?,24?,25+,26+/m1/s1
InChIKeySWHIKWQQPQXHAQ-JANXGGRPSA-N
XLogP3.25
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide with MolForge

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Related Compounds

N-[(2S,3S,5R)-6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide
CID 11490340
N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-methylsulfonylpyridine-4-carboxamide
CID 71228464
3-acetamido-N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 58583653
N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methylperoxysulfanyl-5-(2-oxopyrrolidin-1-yl)benzamide
CID 58780875
N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 142246213
N-[(3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide
CID 10240086
N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-methylperoxysulfanylbenzamide
CID 58780871
N-[(2S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 142246216
N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide
CID 22253046
N-[6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-5-(2-oxopyrrolidin-1-yl)benzamide
CID 22253058
N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-prop-2-enoxybenzamide
CID 10196598
3-amino-N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69356617

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide (CID 58583647) is N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide is COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](C)C(=O)NC2CC3CCC2C3)cc(N2CCCC2=O)n1.
What is the InChIKey of N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide?
The InChIKey is SWHIKWQQPQXHAQ-JANXGGRPSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-19(30(38)32-24-16-21-10-11-22(24)14-21)13-26(36)25(15-20-7-4-3-5-8-20)33-31(39)23-17-27(34-28(18-23)40-2)35-12-6-9-29(35)37/h3-5,7-8,17-19,21-22,24-26,36H,6,9-16H2,1-2H3,(H,32,38)(H,33,39)/t19-,21?,22?,24?,25+,26+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide?
N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide has a molecular weight of 548.68 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-methoxy-6-(2-oxopyrrolidin-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 58583647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).