3-N-cyclohexyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C37H44N4O4S — CID 68959024

About 3-N-cyclohexyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

3-N-cyclohexyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 68959024) has the molecular formula C37H44N4O4S and a molecular weight of 640.85 g/mol. Its IUPAC name is 3-N-cyclohexyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-cyclohexyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 68959024
• Molecular Formula: C37H44N4O4S
• Molecular Weight: 640.85 g/mol
• Exact Mass: 640.31
• IUPAC Name: 3-N-cyclohexyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• SMILES: COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(Cc3nc(C)cs3)C3CCCCC3)c2)c1
• InChI: InChI=1S/C37H44N4O4S/c1-26-25-46-35(39-26)24-41(31-16-7-4-8-17-31)37(44)30-15-10-14-29(21-30)36(43)40-33(20-27-11-5-3-6-12-27)34(42)23-38-22-28-13-9-18-32(19-28)45-2/h3,5-6,9-15,18-19,21,25,31,33-34,38,42H,4,7-8,16-17,20,22-24H2,1-2H3,(H,40,43)/t33-,34+/m0/s1
• InChIKey: LWZKVNWEZDLZNG-SZAHLOSFSA-N
• XLogP: 5.93
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.85
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclohexyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-cyclohexyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 68959024) is 3-N-cyclohexyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-cyclohexyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-cyclohexyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(Cc3nc(C)cs3)C3CCCCC3)c2)c1.

What is the InChIKey of 3-N-cyclohexyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The InChIKey is LWZKVNWEZDLZNG-SZAHLOSFSA-N. The full InChI is InChI=1S/C37H44N4O4S/c1-26-25-46-35(39-26)24-41(31-16-7-4-8-17-31)37(44)30-15-10-14-29(21-30)36(43)40-33(20-27-11-5-3-6-12-27)34(42)23-38-22-28-13-9-18-32(19-28)45-2/h3,5-6,9-15,18-19,21,25,31,33-34,38,42H,4,7-8,16-17,20,22-24H2,1-2H3,(H,40,43)/t33-,34+/m0/s1.

What are the key properties of 3-N-cyclohexyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

3-N-cyclohexyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 640.85 g/mol, XLogP of 5.93, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-cyclohexyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 68959024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).