(5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-9-methyl-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

C34H40ClN3O4S — CID 23953880

About (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-9-methyl-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)-9-methyl-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 23953880) has the molecular formula C34H40ClN3O4S and a molecular weight of 622.23 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-9-methyl-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)-9-methyl-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: 23953880
• Molecular Formula: C34H40ClN3O4S
• Molecular Weight: 622.23 g/mol
• Exact Mass: 621.24
• IUPAC Name: (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-9-methyl-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)C23S[C@@H]1CC3C)c1ccccc1
• InChI: InChI=1S/C34H40ClN3O4S/c1-5-17-36(24-14-8-7-9-15-24)31(40)27-26-21-23(4)34(43-26)28(27)32(41)38(19-10-11-20-39)30(34)33(42)37(18-6-2)29-22(3)13-12-16-25(29)35/h5-9,12-16,23,26-28,30,39H,1-2,10-11,17-21H2,3-4H3/t23?,26-,27+,28+,30?,34?/m1/s1
• InChIKey: NEIJEZCNDQHUMK-BIIVINDOSA-N
• XLogP: 5.50
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.23
LogP ≤ 5	5.50
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)-9-methyl-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)-9-methyl-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 23953880) is (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-9-methyl-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)-9-methyl-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)-9-methyl-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)C23S[C@@H]1CC3C)c1ccccc1.

What is the InChIKey of (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-9-methyl-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 NEIJEZCNDQHUMK-BIIVINDOSA-N. The full InChI is InChI=1S/C34H40ClN3O4S/c1-5-17-36(24-14-8-7-9-15-24)31(40)27-26-21-23(4)34(43-26)28(27)32(41)38(19-10-11-20-39)30(34)33(42)37(18-6-2)29-22(3)13-12-16-25(29)35/h5-9,12-16,23,26-28,30,39H,1-2,10-11,17-21H2,3-4H3/t23?,26-,27+,28+,30?,34?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-9-methyl-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)-9-methyl-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 622.23 g/mol, XLogP of 5.50, 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)-9-methyl-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 23953880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).