(5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H40ClN3O4S — CID 23897974

About (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,9-dimethyl-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)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,9-dimethyl-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 23897974) has the molecular formula C30H40ClN3O4S and a molecular weight of 574.19 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,9-dimethyl-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)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,9-dimethyl-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: 23897974
• Molecular Formula: C30H40ClN3O4S
• Molecular Weight: 574.19 g/mol
• Exact Mass: 573.24
• IUPAC Name: (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,9-dimethyl-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(C)C(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3ccccc3Cl)C23S[C@@H]1CC3C
• InChI: InChI=1S/C30H40ClN3O4S/c1-7-13-32(6)27(36)24-23-16-19(5)30(39-23)25(24)28(37)34(20(17-35)15-18(3)4)26(30)29(38)33(14-8-2)22-12-10-9-11-21(22)31/h7-12,18-20,23-26,35H,1-2,13-17H2,3-6H3/t19?,20-,23-,24+,25+,26?,30?/m1/s1
• InChIKey: JOEWFQCKDQHCAE-PNBQRIFKSA-N
• XLogP: 4.25
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.19
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,9-dimethyl-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)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897974) is (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,9-dimethyl-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)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,9-dimethyl-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)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,9-dimethyl-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(C)C(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3ccccc3Cl)C23S[C@@H]1CC3C.

What is the InChIKey of (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,9-dimethyl-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 JOEWFQCKDQHCAE-PNBQRIFKSA-N. The full InChI is InChI=1S/C30H40ClN3O4S/c1-7-13-32(6)27(36)24-23-16-19(5)30(39-23)25(24)28(37)34(20(17-35)15-18(3)4)26(30)29(38)33(14-8-2)22-12-10-9-11-21(22)31/h7-12,18-20,23-26,35H,1-2,13-17H2,3-6H3/t19?,20-,23-,24+,25+,26?,30?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,9-dimethyl-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)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,9-dimethyl-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 574.19 g/mol, XLogP of 4.25, 11 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-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,9-dimethyl-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 23897974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).