N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-4-[methyl-[(1R)-1-phenylethyl]sulfamoyl]-6-oxo-1H-pyridine-2-carboxamide

C38H46N4O6S — CID 129054456

IUPACN-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-4-[methyl-[(1R)-1-phenylethyl]sulfamoyl]-6-oxo-1H-pyridine-2-carboxamide
SMILESCOc1cccc(C2(NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(S(=O)(=O)N(C)[C@H](C)c4ccccc4)cc(=O)[nH]3)CCCCC2)c1
InChIInChI=1S/C38H46N4O6S/c1-27(29-16-9-5-10-17-29)42(2)49(46,47)32-24-34(40-36(44)25-32)37(45)41-33(22-28-14-7-4-8-15-28)35(43)26-39-38(20-11-6-12-21-38)30-18-13-19-31(23-30)48-3/h4-5,7-10,13-19,23-25,27,33,35,39,43H,6,11-12,20-22,26H2,1-3H3,(H,40,44)(H,41,45)/t27-,33+,35-/m1/s1
InChIKeyIPFHYEBINDGKQL-YOFSKRHJSA-N
MW686.88 g/mol
LogP4.92
Rot. Bonds14

About N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-4-[methyl-[(1R)-1-phenylethyl]sulfamoyl]-6-oxo-1H-pyridine-2-carboxamide

N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-4-[methyl-[(1R)-1-phenylethyl]sulfamoyl]-6-oxo-1H-pyridine-2-carboxamide (PubChem CID 129054456) has the molecular formula C38H46N4O6S and a molecular weight of 686.88 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-4-[methyl-[(1R)-1-phenylethyl]sulfamoyl]-6-oxo-1H-pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-4-[methyl-[(1R)-1-phenylethyl]sulfamoyl]-6-oxo-1H-pyridine-2-carboxamide
PubChem CID129054456
Molecular FormulaC38H46N4O6S
Molecular Weight686.88 g/mol
Exact Mass686.31
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-4-[methyl-[(1R)-1-phenylethyl]sulfamoyl]-6-oxo-1H-pyridine-2-carboxamide
SMILESCOc1cccc(C2(NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(S(=O)(=O)N(C)[C@H](C)c4ccccc4)cc(=O)[nH]3)CCCCC2)c1
InChIInChI=1S/C38H46N4O6S/c1-27(29-16-9-5-10-17-29)42(2)49(46,47)32-24-34(40-36(44)25-32)37(45)41-33(22-28-14-7-4-8-15-28)35(43)26-39-38(20-11-6-12-21-38)30-18-13-19-31(23-30)48-3/h4-5,7-10,13-19,23-25,27,33,35,39,43H,6,11-12,20-22,26H2,1-3H3,(H,40,44)(H,41,45)/t27-,33+,35-/m1/s1
InChIKeyIPFHYEBINDGKQL-YOFSKRHJSA-N
XLogP4.92
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.88
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-4-[methyl-[(1R)-1-phenylethyl]sulfamoyl]-6-oxo-1H-pyridine-2-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-4-[methyl-[(1R)-1-phenylethyl]sulfamoyl]-6-oxo-1H-pyridine-2-carboxamide (CID 129054456) is N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-4-[methyl-[(1R)-1-phenylethyl]sulfamoyl]-6-oxo-1H-pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-4-[methyl-[(1R)-1-phenylethyl]sulfamoyl]-6-oxo-1H-pyridine-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-4-[methyl-[(1R)-1-phenylethyl]sulfamoyl]-6-oxo-1H-pyridine-2-carboxamide is COc1cccc(C2(NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(S(=O)(=O)N(C)[C@H](C)c4ccccc4)cc(=O)[nH]3)CCCCC2)c1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-4-[methyl-[(1R)-1-phenylethyl]sulfamoyl]-6-oxo-1H-pyridine-2-carboxamide?
The InChIKey is IPFHYEBINDGKQL-YOFSKRHJSA-N. The full InChI is InChI=1S/C38H46N4O6S/c1-27(29-16-9-5-10-17-29)42(2)49(46,47)32-24-34(40-36(44)25-32)37(45)41-33(22-28-14-7-4-8-15-28)35(43)26-39-38(20-11-6-12-21-38)30-18-13-19-31(23-30)48-3/h4-5,7-10,13-19,23-25,27,33,35,39,43H,6,11-12,20-22,26H2,1-3H3,(H,40,44)(H,41,45)/t27-,33+,35-/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-4-[methyl-[(1R)-1-phenylethyl]sulfamoyl]-6-oxo-1H-pyridine-2-carboxamide?
N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-4-[methyl-[(1R)-1-phenylethyl]sulfamoyl]-6-oxo-1H-pyridine-2-carboxamide has a molecular weight of 686.88 g/mol, XLogP of 4.92, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-4-[methyl-[(1R)-1-phenylethyl]sulfamoyl]-6-oxo-1H-pyridine-2-carboxamide is sourced from PubChem (CID 129054456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).