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

C38H43N3O4S — CID 23952923

About (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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 23952923) has the molecular formula C38H43N3O4S and a molecular weight of 637.85 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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: 23952923
• Molecular Formula: C38H43N3O4S
• Molecular Weight: 637.85 g/mol
• Exact Mass: 637.30
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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]2CCC3(S2)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N(CCCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C38H43N3O4S/c1-3-21-39(26-27-13-7-5-8-14-27)35(43)32-31-19-20-38(46-31)33(32)36(44)41(23-11-6-12-24-42)34(38)37(45)40(22-4-2)30-18-17-28-15-9-10-16-29(28)25-30/h3-5,7-10,13-18,25,31-34,42H,1-2,6,11-12,19-24,26H2/t31-,32+,33-,34?,38?/m0/s1
• InChIKey: BGGXYFHIHUCHBP-USTXJXBQSA-N
• XLogP: 5.83
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.85
LogP ≤ 5	5.83
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-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23952923) is (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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]2CCC3(S2)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N(CCCCCO)C(=O)[C@H]13.

What is the InChIKey of (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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 BGGXYFHIHUCHBP-USTXJXBQSA-N. The full InChI is InChI=1S/C38H43N3O4S/c1-3-21-39(26-27-13-7-5-8-14-27)35(43)32-31-19-20-38(46-31)33(32)36(44)41(23-11-6-12-24-42)34(38)37(45)40(22-4-2)30-18-17-28-15-9-10-16-29(28)25-30/h3-5,7-10,13-18,25,31-34,42H,1-2,6,11-12,19-24,26H2/t31-,32+,33-,34?,38?/m0/s1.

What are the key properties of (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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 637.85 g/mol, XLogP of 5.83, 14 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-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-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 23952923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).