(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-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

C39H45N3O4S — CID 23812749

About (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-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)-9-methyl-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 23812749) has the molecular formula C39H45N3O4S and a molecular weight of 651.87 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-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)-9-methyl-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: 23812749
• Molecular Formula: C39H45N3O4S
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.31
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-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]2CC(C)C3(S2)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N(CCCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C39H45N3O4S/c1-4-20-40(26-28-14-8-6-9-15-28)36(44)33-32-24-27(3)39(47-32)34(33)37(45)42(22-12-7-13-23-43)35(39)38(46)41(21-5-2)31-19-18-29-16-10-11-17-30(29)25-31/h4-6,8-11,14-19,25,27,32-35,43H,1-2,7,12-13,20-24,26H2,3H3/t27?,32-,33+,34-,35?,39?/m0/s1
• InChIKey: JXGICHCRZBPXRB-RDMQEJPUSA-N
• XLogP: 6.07
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.87
LogP ≤ 5	6.07
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)-9-methyl-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)-9-methyl-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 23812749) is (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-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)-9-methyl-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)-9-methyl-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]2CC(C)C3(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)-9-methyl-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 JXGICHCRZBPXRB-RDMQEJPUSA-N. The full InChI is InChI=1S/C39H45N3O4S/c1-4-20-40(26-28-14-8-6-9-15-28)36(44)33-32-24-27(3)39(47-32)34(33)37(45)42(22-12-7-13-23-43)35(39)38(46)41(21-5-2)31-19-18-29-16-10-11-17-30(29)25-31/h4-6,8-11,14-19,25,27,32-35,43H,1-2,7,12-13,20-24,26H2,3H3/t27?,32-,33+,34-,35?,39?/m0/s1.

What are the key properties of (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-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)-9-methyl-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 651.87 g/mol, XLogP of 6.07, 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)-9-methyl-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 23812749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).