(5S,6R,7S)-2-N-cyclohexyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H43N3O4S — CID 23754524

About (5S,6R,7S)-2-N-cyclohexyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-cyclohexyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754524) has the molecular formula C32H43N3O4S and a molecular weight of 565.78 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-cyclohexyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-2-N-cyclohexyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23754524
• Molecular Formula: C32H43N3O4S
• Molecular Weight: 565.78 g/mol
• Exact Mass: 565.30
• IUPAC Name: (5S,6R,7S)-2-N-cyclohexyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)C2CCCCC2)N(CCCO)C(=O)[C@H]13)c1ccccc1
• InChI: InChI=1S/C32H43N3O4S/c1-4-17-33(23-13-8-6-9-14-23)29(37)26-25-21-22(3)32(40-25)27(26)30(38)35(19-12-20-36)28(32)31(39)34(18-5-2)24-15-10-7-11-16-24/h4-6,8-9,13-14,22,24-28,36H,1-2,7,10-12,15-21H2,3H3/t22?,25-,26+,27-,28?,32?/m0/s1
• InChIKey: LZQUIBKCILIHCF-OIMZNYAFSA-N
• XLogP: 4.27
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.78
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S,6R,7S)-2-N-cyclohexyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754524) is (5S,6R,7S)-2-N-cyclohexyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6R,7S)-2-N-cyclohexyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)C2CCCCC2)N(CCCO)C(=O)[C@H]13)c1ccccc1.

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

The InChIKey is LZQUIBKCILIHCF-OIMZNYAFSA-N. The full InChI is InChI=1S/C32H43N3O4S/c1-4-17-33(23-13-8-6-9-14-23)29(37)26-25-21-22(3)32(40-25)27(26)30(38)35(19-12-20-36)28(32)31(39)34(18-5-2)24-15-10-7-11-16-24/h4-6,8-9,13-14,22,24-28,36H,1-2,7,10-12,15-21H2,3H3/t22?,25-,26+,27-,28?,32?/m0/s1.

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

(5S,6R,7S)-2-N-cyclohexyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 565.78 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-cyclohexyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).