N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-[methyl-[(1R)-1-phenylethyl]sulfamoyl]pyridine-3-carboxamide

C38H46N4O5S — CID 129054375

About N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-[methyl-[(1R)-1-phenylethyl]sulfamoyl]pyridine-3-carboxamide

N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-[methyl-[(1R)-1-phenylethyl]sulfamoyl]pyridine-3-carboxamide (PubChem CID 129054375) has the molecular formula C38H46N4O5S and a molecular weight of 670.88 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-[methyl-[(1R)-1-phenylethyl]sulfamoyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-[methyl-[(1R)-1-phenylethyl]sulfamoyl]pyridine-3-carboxamide
• PubChem CID: 129054375
• Molecular Formula: C38H46N4O5S
• Molecular Weight: 670.88 g/mol
• Exact Mass: 670.32
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-[methyl-[(1R)-1-phenylethyl]sulfamoyl]pyridine-3-carboxamide
• SMILES: COc1cccc(C2(NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cncc(S(=O)(=O)N(C)[C@H](C)c4ccccc4)c3)CCCCC2)c1
• InChI: InChI=1S/C38H46N4O5S/c1-28(30-16-9-5-10-17-30)42(2)48(45,46)34-23-31(25-39-26-34)37(44)41-35(22-29-14-7-4-8-15-29)36(43)27-40-38(20-11-6-12-21-38)32-18-13-19-33(24-32)47-3/h4-5,7-10,13-19,23-26,28,35-36,40,43H,6,11-12,20-22,27H2,1-3H3,(H,41,44)/t28-,35+,36-/m1/s1
• InChIKey: IVUVVIBGLGMAEH-GZXGWUJQSA-N
• XLogP: 5.62
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.88
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-[methyl-[(1R)-1-phenylethyl]sulfamoyl]pyridine-3-carboxamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-[methyl-[(1R)-1-phenylethyl]sulfamoyl]pyridine-3-carboxamide (CID 129054375) is N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-[methyl-[(1R)-1-phenylethyl]sulfamoyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-[methyl-[(1R)-1-phenylethyl]sulfamoyl]pyridine-3-carboxamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-[methyl-[(1R)-1-phenylethyl]sulfamoyl]pyridine-3-carboxamide is COc1cccc(C2(NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cncc(S(=O)(=O)N(C)[C@H](C)c4ccccc4)c3)CCCCC2)c1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-[methyl-[(1R)-1-phenylethyl]sulfamoyl]pyridine-3-carboxamide?

The InChIKey is IVUVVIBGLGMAEH-GZXGWUJQSA-N. The full InChI is InChI=1S/C38H46N4O5S/c1-28(30-16-9-5-10-17-30)42(2)48(45,46)34-23-31(25-39-26-34)37(44)41-35(22-29-14-7-4-8-15-29)36(43)27-40-38(20-11-6-12-21-38)32-18-13-19-33(24-32)47-3/h4-5,7-10,13-19,23-26,28,35-36,40,43H,6,11-12,20-22,27H2,1-3H3,(H,41,44)/t28-,35+,36-/m1/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-[methyl-[(1R)-1-phenylethyl]sulfamoyl]pyridine-3-carboxamide?

N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-[methyl-[(1R)-1-phenylethyl]sulfamoyl]pyridine-3-carboxamide has a molecular weight of 670.88 g/mol, XLogP of 5.62, 14 rotatable bonds, 3 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]-5-[methyl-[(1R)-1-phenylethyl]sulfamoyl]pyridine-3-carboxamide is sourced from PubChem (CID 129054375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).