N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-3-methyl-5-(1,3-thiazolidine-3-carbonyl)benzamide

C35H43N3O4S — CID 129031182

About N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-3-methyl-5-(1,3-thiazolidine-3-carbonyl)benzamide

N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-3-methyl-5-(1,3-thiazolidine-3-carbonyl)benzamide (PubChem CID 129031182) has the molecular formula C35H43N3O4S and a molecular weight of 601.81 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-3-methyl-5-(1,3-thiazolidine-3-carbonyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-3-methyl-5-(1,3-thiazolidine-3-carbonyl)benzamide
• PubChem CID: 129031182
• Molecular Formula: C35H43N3O4S
• Molecular Weight: 601.81 g/mol
• Exact Mass: 601.30
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-3-methyl-5-(1,3-thiazolidine-3-carbonyl)benzamide
• SMILES: COc1cccc(C2(NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(C)cc(C(=O)N4CCSC4)c3)CCCCC2)c1
• InChI: InChI=1S/C35H43N3O4S/c1-25-18-27(21-28(19-25)34(41)38-16-17-43-24-38)33(40)37-31(20-26-10-5-3-6-11-26)32(39)23-36-35(14-7-4-8-15-35)29-12-9-13-30(22-29)42-2/h3,5-6,9-13,18-19,21-22,31-32,36,39H,4,7-8,14-17,20,23-24H2,1-2H3,(H,37,40)/t31-,32+/m0/s1
• InChIKey: CARCNJVCIUIFRA-AJQTZOPKSA-N
• XLogP: 5.30
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.81
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-3-methyl-5-(1,3-thiazolidine-3-carbonyl)benzamide (CID 129031182) is N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-3-methyl-5-(1,3-thiazolidine-3-carbonyl)benzamide.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-3-methyl-5-(1,3-thiazolidine-3-carbonyl)benzamide is COc1cccc(C2(NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(C)cc(C(=O)N4CCSC4)c3)CCCCC2)c1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-3-methyl-5-(1,3-thiazolidine-3-carbonyl)benzamide?

The InChIKey is CARCNJVCIUIFRA-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H43N3O4S/c1-25-18-27(21-28(19-25)34(41)38-16-17-43-24-38)33(40)37-31(20-26-10-5-3-6-11-26)32(39)23-36-35(14-7-4-8-15-35)29-12-9-13-30(22-29)42-2/h3,5-6,9-13,18-19,21-22,31-32,36,39H,4,7-8,14-17,20,23-24H2,1-2H3,(H,37,40)/t31-,32+/m0/s1.

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

N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-3-methyl-5-(1,3-thiazolidine-3-carbonyl)benzamide has a molecular weight of 601.81 g/mol, XLogP of 5.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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]-3-methyl-5-(1,3-thiazolidine-3-carbonyl)benzamide is sourced from PubChem (CID 129031182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).