(5S,6R,7S)-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H38ClN3O4S — CID 23981369

About (5S,6R,7S)-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N,9-dimethyl-4-oxo-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-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981369) has the molecular formula C29H38ClN3O4S and a molecular weight of 560.16 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N,9-dimethyl-4-oxo-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-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23981369
• Molecular Formula: C29H38ClN3O4S
• Molecular Weight: 560.16 g/mol
• Exact Mass: 559.23
• IUPAC Name: (5S,6R,7S)-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N,9-dimethyl-4-oxo-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)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2ccccc2Cl)N(CCCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C29H38ClN3O4S/c1-5-14-31(4)26(35)23-22-18-19(3)29(38-22)24(23)27(36)33(16-10-7-11-17-34)25(29)28(37)32(15-6-2)21-13-9-8-12-20(21)30/h5-6,8-9,12-13,19,22-25,34H,1-2,7,10-11,14-18H2,3-4H3/t19?,22-,23+,24-,25?,29?/m0/s1
• InChIKey: BCNBTGGMIWLOPF-BXODGKEHSA-N
• XLogP: 4.00
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.16
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N,9-dimethyl-4-oxo-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-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981369) is (5S,6R,7S)-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N,9-dimethyl-4-oxo-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-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N,9-dimethyl-4-oxo-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-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N,9-dimethyl-4-oxo-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)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2ccccc2Cl)N(CCCCCO)C(=O)[C@H]13.

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

The InChIKey is BCNBTGGMIWLOPF-BXODGKEHSA-N. The full InChI is InChI=1S/C29H38ClN3O4S/c1-5-14-31(4)26(35)23-22-18-19(3)29(38-22)24(23)27(36)33(16-10-7-11-17-34)25(29)28(37)32(15-6-2)21-13-9-8-12-20(21)30/h5-6,8-9,12-13,19,22-25,34H,1-2,7,10-11,14-18H2,3-4H3/t19?,22-,23+,24-,25?,29?/m0/s1.

What are the key properties of (5S,6R,7S)-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N,9-dimethyl-4-oxo-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-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N,9-dimethyl-4-oxo-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 560.16 g/mol, XLogP of 4.00, 12 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-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N,9-dimethyl-4-oxo-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 23981369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).