(5S,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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

C37H41N3O4S — CID 23953259

About (5S,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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 23953259) has the molecular formula C37H41N3O4S and a molecular weight of 623.82 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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: 23953259
• Molecular Formula: C37H41N3O4S
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.28
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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]2C(=O)N(CCCCO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@H]1S3
• InChI: InChI=1S/C37H41N3O4S/c1-3-20-38(25-26-12-6-5-7-13-26)34(42)31-30-18-19-37(45-30)32(31)35(43)40(22-10-11-23-41)33(37)36(44)39(21-4-2)29-17-16-27-14-8-9-15-28(27)24-29/h3-9,12-17,24,30-33,41H,1-2,10-11,18-23,25H2/t30-,31+,32+,33?,37?/m1/s1
• InChIKey: DHZBBWAYGNVJHF-FANBNADZSA-N
• XLogP: 5.44
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	5.44
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,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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 23953259) is (5S,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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]2C(=O)N(CCCCO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@H]1S3.

What is the InChIKey of (5S,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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 DHZBBWAYGNVJHF-FANBNADZSA-N. The full InChI is InChI=1S/C37H41N3O4S/c1-3-20-38(25-26-12-6-5-7-13-26)34(42)31-30-18-19-37(45-30)32(31)35(43)40(22-10-11-23-41)33(37)36(44)39(21-4-2)29-17-16-27-14-8-9-15-28(27)24-29/h3-9,12-17,24,30-33,41H,1-2,10-11,18-23,25H2/t30-,31+,32+,33?,37?/m1/s1.

What are the key properties of (5S,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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 623.82 g/mol, XLogP of 5.44, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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 23953259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).