(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-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

C31H42ClN3O4S — CID 23981338

About (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-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,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-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 23981338) has the molecular formula C31H42ClN3O4S and a molecular weight of 588.21 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-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,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-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: 23981338
• Molecular Formula: C31H42ClN3O4S
• Molecular Weight: 588.21 g/mol
• Exact Mass: 587.26
• IUPAC Name: (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-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]2CC(C)C3(S2)C(C(=O)N(CC=C)c2c(C)cccc2Cl)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@H]13
• InChI: InChI=1S/C31H42ClN3O4S/c1-8-14-33(7)28(37)24-23-16-20(6)31(40-23)25(24)29(38)35(22(17-36)18(4)10-3)27(31)30(39)34(15-9-2)26-19(5)12-11-13-21(26)32/h8-9,11-13,18,20,22-25,27,36H,1-2,10,14-17H2,3-7H3/t18-,20?,22-,23-,24+,25-,27?,31?/m0/s1
• InChIKey: UWPJKXVPZDVLFP-XSBKKKGBSA-N
• XLogP: 4.56
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.21
LogP ≤ 5	4.56
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,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-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,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-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 23981338) is (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-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,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-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,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-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]2CC(C)C3(S2)C(C(=O)N(CC=C)c2c(C)cccc2Cl)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@H]13.

What is the InChIKey of (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-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 UWPJKXVPZDVLFP-XSBKKKGBSA-N. The full InChI is InChI=1S/C31H42ClN3O4S/c1-8-14-33(7)28(37)24-23-16-20(6)31(40-23)25(24)29(38)35(22(17-36)18(4)10-3)27(31)30(39)34(15-9-2)26-19(5)12-11-13-21(26)32/h8-9,11-13,18,20,22-25,27,36H,1-2,10,14-17H2,3-7H3/t18-,20?,22-,23-,24+,25-,27?,31?/m0/s1.

What are the key properties of (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-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,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-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 588.21 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-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 23981338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).