N-[(2S,3R)-4-[(4,4-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide

C32H44N4O2S — CID 69146055

About N-[(2S,3R)-4-[(4,4-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide

N-[(2S,3R)-4-[(4,4-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (PubChem CID 69146055) has the molecular formula C32H44N4O2S and a molecular weight of 548.80 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(4,4-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(4,4-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
• PubChem CID: 69146055
• Molecular Formula: C32H44N4O2S
• Molecular Weight: 548.80 g/mol
• Exact Mass: 548.32
• IUPAC Name: N-[(2S,3R)-4-[(4,4-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
• SMILES: CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCC(C)(C)CC4)cc31)N(C)SCC2
• InChI: InChI=1S/C32H44N4O2S/c1-5-36-21-23-13-16-39-35(4)27-18-24(19-28(36)30(23)27)31(38)34-26(17-22-9-7-6-8-10-22)29(37)20-33-25-11-14-32(2,3)15-12-25/h6-10,18-19,21,25-26,29,33,37H,5,11-17,20H2,1-4H3,(H,34,38)/t26-,29+/m0/s1
• InChIKey: PBHJWPBDILKVIS-LITSAYRRSA-N
• XLogP: 5.56
• TPSA: 69.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.80
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(4,4-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

The IUPAC name of N-[(2S,3R)-4-[(4,4-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (CID 69146055) is N-[(2S,3R)-4-[(4,4-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide.

What is the SMILES notation for N-[(2S,3R)-4-[(4,4-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

The canonical SMILES for N-[(2S,3R)-4-[(4,4-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide is CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCC(C)(C)CC4)cc31)N(C)SCC2.

What is the InChIKey of N-[(2S,3R)-4-[(4,4-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

The InChIKey is PBHJWPBDILKVIS-LITSAYRRSA-N. The full InChI is InChI=1S/C32H44N4O2S/c1-5-36-21-23-13-16-39-35(4)27-18-24(19-28(36)30(23)27)31(38)34-26(17-22-9-7-6-8-10-22)29(37)20-33-25-11-14-32(2,3)15-12-25/h6-10,18-19,21,25-26,29,33,37H,5,11-17,20H2,1-4H3,(H,34,38)/t26-,29+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[(4,4-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?

N-[(2S,3R)-4-[(4,4-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide has a molecular weight of 548.80 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(4,4-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 69146055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).