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

C33H46N4O2S — CID 69146112

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

3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclohexyl)amino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (PubChem CID 69146112) has the molecular formula C33H46N4O2S and a molecular weight of 562.82 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclohexyl)amino]butan-2-yl]-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: 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclohexyl)amino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
• PubChem CID: 69146112
• Molecular Formula: C33H46N4O2S
• Molecular Weight: 562.82 g/mol
• Exact Mass: 562.33
• IUPAC Name: 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclohexyl)amino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
• SMILES: CCCC1(NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3c4c(cn(CC)c4c2)CCSN3C)CCCCC1
• InChI: InChI=1S/C33H46N4O2S/c1-4-15-33(16-10-7-11-17-33)34-22-30(38)27(19-24-12-8-6-9-13-24)35-32(39)26-20-28-31-25(14-18-40-36(28)3)23-37(5-2)29(31)21-26/h6,8-9,12-13,20-21,23,27,30,34,38H,4-5,7,10-11,14-19,22H2,1-3H3,(H,35,39)/t27-,30+/m0/s1
• InChIKey: IOQAGUIRKBQRDK-BHBYDHKZSA-N
• XLogP: 6.10
• TPSA: 69.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.82
LogP ≤ 5	6.10
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 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclohexyl)amino]butan-2-yl]-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 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclohexyl)amino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (CID 69146112) is 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclohexyl)amino]butan-2-yl]-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 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclohexyl)amino]butan-2-yl]-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 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclohexyl)amino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide is CCCC1(NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3c4c(cn(CC)c4c2)CCSN3C)CCCCC1.

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

The InChIKey is IOQAGUIRKBQRDK-BHBYDHKZSA-N. The full InChI is InChI=1S/C33H46N4O2S/c1-4-15-33(16-10-7-11-17-33)34-22-30(38)27(19-24-12-8-6-9-13-24)35-32(39)26-20-28-31-25(14-18-40-36(28)3)23-37(5-2)29(31)21-26/h6,8-9,12-13,20-21,23,27,30,34,38H,4-5,7,10-11,14-19,22H2,1-3H3,(H,35,39)/t27-,30+/m0/s1.

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

3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclohexyl)amino]butan-2-yl]-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 562.82 g/mol, XLogP of 6.10, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclohexyl)amino]butan-2-yl]-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 69146112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).