(5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H41N3O4S — CID 23783726

About (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23783726) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23783726
• Molecular Formula: C29H41N3O4S
• Molecular Weight: 527.73 g/mol
• Exact Mass: 527.28
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC1C[C@@H]2SC13C(C(=O)NC1CCCCC1)N(CCCCCO)C(=O)[C@@H]3[C@@H]2C(=O)NCc1ccccc1
• InChI: InChI=1S/C29H41N3O4S/c1-19-17-22-23(26(34)30-18-20-11-5-2-6-12-20)24-28(36)32(15-9-4-10-16-33)25(29(19,24)37-22)27(35)31-21-13-7-3-8-14-21/h2,5-6,11-12,19,21-25,33H,3-4,7-10,13-18H2,1H3,(H,30,34)(H,31,35)/t19?,22-,23+,24-,25?,29?/m0/s1
• InChIKey: GIXMNBDYDLBLCX-BXODGKEHSA-N
• XLogP: 3.25
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.73
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783726) is (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC1C[C@@H]2SC13C(C(=O)NC1CCCCC1)N(CCCCCO)C(=O)[C@@H]3[C@@H]2C(=O)NCc1ccccc1.

What is the InChIKey of (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is GIXMNBDYDLBLCX-BXODGKEHSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-19-17-22-23(26(34)30-18-20-11-5-2-6-12-20)24-28(36)32(15-9-4-10-16-33)25(29(19,24)37-22)27(35)31-21-13-7-3-8-14-21/h2,5-6,11-12,19,21-25,33H,3-4,7-10,13-18H2,1H3,(H,30,34)(H,31,35)/t19?,22-,23+,24-,25?,29?/m0/s1.

What are the key properties of (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 527.73 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23783726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).