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

C37H48N4O4S — CID 23925408

About (5S,6S,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-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-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-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 23925408) has the molecular formula C37H48N4O4S and a molecular weight of 644.88 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-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-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-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: 23925408
• Molecular Formula: C37H48N4O4S
• Molecular Weight: 644.88 g/mol
• Exact Mass: 644.34
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-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)c3ccc(N(CC)CC)cc3)C23CC[C@H]1S3
• InChI: InChI=1S/C37H48N4O4S/c1-5-22-39(26-27-14-10-9-11-15-27)34(43)31-30-20-21-37(46-30)32(31)35(44)41(24-12-13-25-42)33(37)36(45)40(23-6-2)29-18-16-28(17-19-29)38(7-3)8-4/h5-6,9-11,14-19,30-33,42H,1-2,7-8,12-13,20-26H2,3-4H3/t30-,31+,32+,33?,37?/m1/s1
• InChIKey: JJTDFAMFXZMNOW-FANBNADZSA-N
• XLogP: 5.13
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.88
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-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-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925408) is (5S,6S,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-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-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-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-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-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)c3ccc(N(CC)CC)cc3)C23CC[C@H]1S3.

What is the InChIKey of (5S,6S,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-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 JJTDFAMFXZMNOW-FANBNADZSA-N. The full InChI is InChI=1S/C37H48N4O4S/c1-5-22-39(26-27-14-10-9-11-15-27)34(43)31-30-20-21-37(46-30)32(31)35(44)41(24-12-13-25-42)33(37)36(45)40(23-6-2)29-18-16-28(17-19-29)38(7-3)8-4/h5-6,9-11,14-19,30-33,42H,1-2,7-8,12-13,20-26H2,3-4H3/t30-,31+,32+,33?,37?/m1/s1.

What are the key properties of (5S,6S,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-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-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-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 644.88 g/mol, XLogP of 5.13, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-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 23925408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).