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

C37H45BrClN3O5S — CID 23754737

About (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 23754737) has the molecular formula C37H45BrClN3O5S and a molecular weight of 759.21 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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: 23754737
• Molecular Formula: C37H45BrClN3O5S
• Molecular Weight: 759.21 g/mol
• Exact Mass: 757.20
• IUPAC Name: (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2c(C)cccc2Cl)N(C(CO)CC(C)C)C(=O)[C@H]13)c1ccc(OCC)cc1
• InChI: InChI=1S/C37H45BrClN3O5S/c1-7-17-40(24-13-15-26(16-14-24)47-9-3)34(44)29-30-35(45)42(25(21-43)19-22(4)5)33(37(30)20-27(38)32(29)48-37)36(46)41(18-8-2)31-23(6)11-10-12-28(31)39/h7-8,10-16,22,25,27,29-30,32-33,43H,1-2,9,17-21H2,3-6H3/t25?,27?,29-,30+,32-,33?,37?/m1/s1
• InChIKey: UTJFOXRMSXCBPU-UAEWDKMHSA-N
• XLogP: 6.66
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.21
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754737) is (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2c(C)cccc2Cl)N(C(CO)CC(C)C)C(=O)[C@H]13)c1ccc(OCC)cc1.

What is the InChIKey of (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 UTJFOXRMSXCBPU-UAEWDKMHSA-N. The full InChI is InChI=1S/C37H45BrClN3O5S/c1-7-17-40(24-13-15-26(16-14-24)47-9-3)34(44)29-30-35(45)42(25(21-43)19-22(4)5)33(37(30)20-27(38)32(29)48-37)36(46)41(18-8-2)31-23(6)11-10-12-28(31)39/h7-8,10-16,22,25,27,29-30,32-33,43H,1-2,9,17-21H2,3-6H3/t25?,27?,29-,30+,32-,33?,37?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 759.21 g/mol, XLogP of 6.66, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 23754737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).