(5S,6R,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H41BrClN3O4S — CID 23925686

About (5S,6R,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925686) has the molecular formula C31H41BrClN3O4S and a molecular weight of 667.11 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925686
• Molecular Formula: C31H41BrClN3O4S
• Molecular Weight: 667.11 g/mol
• Exact Mass: 665.17
• IUPAC Name: (5S,6R,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C31H41BrClN3O4S/c1-6-13-34(14-7-2)28(38)24-25-29(39)36(20(18-37)16-19(4)5)27(31(25)17-21(32)26(24)41-31)30(40)35(15-8-3)23-12-10-9-11-22(23)33/h6,8-12,19-21,24-27,37H,1,3,7,13-18H2,2,4-5H3/t20-,21?,24+,25+,26+,27?,31?/m1/s1
• InChIKey: IPKIVYSYIAQJDS-DNPVRAKSSA-N
• XLogP: 5.16
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.11
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925686) is (5S,6R,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC(Br)[C@@H]1S3.

What is the InChIKey of (5S,6R,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is IPKIVYSYIAQJDS-DNPVRAKSSA-N. The full InChI is InChI=1S/C31H41BrClN3O4S/c1-6-13-34(14-7-2)28(38)24-25-29(39)36(20(18-37)16-19(4)5)27(31(25)17-21(32)26(24)41-31)30(40)35(15-8-3)23-12-10-9-11-22(23)33/h6,8-12,19-21,24-27,37H,1,3,7,13-18H2,2,4-5H3/t20-,21?,24+,25+,26+,27?,31?/m1/s1.

What are the key properties of (5S,6R,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 667.11 g/mol, XLogP of 5.16, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).