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

C33H38ClN3O4S — CID 23841275

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

(5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841275) has the molecular formula C33H38ClN3O4S and a molecular weight of 608.20 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-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)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23841275
• Molecular Formula: C33H38ClN3O4S
• Molecular Weight: 608.20 g/mol
• Exact Mass: 607.23
• IUPAC Name: (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@H]1S3)c1ccccc1
• InChI: InChI=1S/C33H38ClN3O4S/c1-4-18-35(23-13-7-6-8-14-23)30(39)26-25-16-17-33(42-25)27(26)31(40)37(20-9-10-21-38)29(33)32(41)36(19-5-2)28-22(3)12-11-15-24(28)34/h4-8,11-15,25-27,29,38H,1-2,9-10,16-21H2,3H3/t25-,26+,27+,29?,33?/m1/s1
• InChIKey: RFAJXMBDENJCCG-XWGKCSGTSA-N
• XLogP: 5.25
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.20
LogP ≤ 5	5.25
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)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-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)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841275) is (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-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)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-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)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@H]1S3)c1ccccc1.

What is the InChIKey of (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is RFAJXMBDENJCCG-XWGKCSGTSA-N. The full InChI is InChI=1S/C33H38ClN3O4S/c1-4-18-35(23-13-7-6-8-14-23)30(39)26-25-16-17-33(42-25)27(26)31(40)37(20-9-10-21-38)29(33)32(41)36(19-5-2)28-22(3)12-11-15-24(28)34/h4-8,11-15,25-27,29,38H,1-2,9-10,16-21H2,3H3/t25-,26+,27+,29?,33?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-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 608.20 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-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 23841275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).