(5S,6R,7S)-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-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 23953037

About (5S,6R,7S)-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-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 23953037) 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-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-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: 23953037
• Molecular Formula: C32H43N3O4S
• Molecular Weight: 565.78 g/mol
• Exact Mass: 565.30
• IUPAC Name: (5S,6R,7S)-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-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]2CCC3(S2)C(C(=O)N(CC=C)C2CCCCC2)N([C@@H](CC)CO)C(=O)[C@H]13)c1ccccc1
• InChI: InChI=1S/C32H43N3O4S/c1-4-19-33(23-13-9-7-10-14-23)29(37)26-25-17-18-32(40-25)27(26)30(38)35(22(6-3)21-36)28(32)31(39)34(20-5-2)24-15-11-8-12-16-24/h4-5,7,9-10,13-14,22,24-28,36H,1-2,6,8,11-12,15-21H2,3H3/t22-,25-,26+,27-,28?,32?/m0/s1
• InChIKey: NTULYNGCTOCJDQ-WEIPUFQESA-N
• XLogP: 4.41
• 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	4.41
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-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-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 23953037) is (5S,6R,7S)-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-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]2CCC3(S2)C(C(=O)N(CC=C)C2CCCCC2)N([C@@H](CC)CO)C(=O)[C@H]13)c1ccccc1.

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

What are the key properties of (5S,6R,7S)-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-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 4.41, 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-[(2S)-1-hydroxybutan-2-yl]-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 23953037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).