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

C34H40ClN3O4S — CID 23897601

About (5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-9-methyl-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)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-9-methyl-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 23897601) has the molecular formula C34H40ClN3O4S and a molecular weight of 622.23 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-9-methyl-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)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-9-methyl-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: 23897601
• Molecular Formula: C34H40ClN3O4S
• Molecular Weight: 622.23 g/mol
• Exact Mass: 621.24
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-9-methyl-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(Cc1ccccc1)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2ccc(Cl)cc2)N(CCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C34H40ClN3O4S/c1-4-17-36(22-24-11-7-6-8-12-24)31(40)28-27-21-23(3)34(43-27)29(28)32(41)38(19-9-10-20-39)30(34)33(42)37(18-5-2)26-15-13-25(35)14-16-26/h4-8,11-16,23,27-30,39H,1-2,9-10,17-22H2,3H3/t23?,27-,28+,29-,30?,34?/m0/s1
• InChIKey: COQFRPNMIKAYPY-ZJLVQABSSA-N
• XLogP: 5.18
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.23
LogP ≤ 5	5.18
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)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-9-methyl-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)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897601) is (5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-9-methyl-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)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-9-methyl-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)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-9-methyl-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(Cc1ccccc1)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2ccc(Cl)cc2)N(CCCCO)C(=O)[C@H]13.

What is the InChIKey of (5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-9-methyl-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 COQFRPNMIKAYPY-ZJLVQABSSA-N. The full InChI is InChI=1S/C34H40ClN3O4S/c1-4-17-36(22-24-11-7-6-8-12-24)31(40)28-27-21-23(3)34(43-27)29(28)32(41)38(19-9-10-20-39)30(34)33(42)37(18-5-2)26-15-13-25(35)14-16-26/h4-8,11-16,23,27-30,39H,1-2,9-10,17-22H2,3H3/t23?,27-,28+,29-,30?,34?/m0/s1.

What are the key properties of (5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-9-methyl-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)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-9-methyl-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 622.23 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 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-(4-chlorophenyl)-3-(4-hydroxybutyl)-9-methyl-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 23897601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).