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

C27H34BrN3O5S — CID 23953655

About (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-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-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-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 23953655) has the molecular formula C27H34BrN3O5S and a molecular weight of 592.56 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-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-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-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: 23953655
• Molecular Formula: C27H34BrN3O5S
• Molecular Weight: 592.56 g/mol
• Exact Mass: 591.14
• IUPAC Name: (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-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]2SC3(CC2Br)C(C(=O)N(CC=C)c2ccc(OC)cc2)N([C@H](C)CO)C(=O)[C@H]13
• InChI: InChI=1S/C27H34BrN3O5S/c1-6-12-29(4)24(33)20-21-25(34)31(16(3)15-32)23(27(21)14-19(28)22(20)37-27)26(35)30(13-7-2)17-8-10-18(36-5)11-9-17/h6-11,16,19-23,32H,1-2,12-15H2,3-5H3/t16-,19?,20-,21+,22-,23?,27?/m1/s1
• InChIKey: LPVIMYYAUZJEMX-PZAIDUEZSA-N
• XLogP: 2.70
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	2.70
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-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-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-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953655) is (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-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-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-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-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-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]2SC3(CC2Br)C(C(=O)N(CC=C)c2ccc(OC)cc2)N([C@H](C)CO)C(=O)[C@H]13.

What is the InChIKey of (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-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 LPVIMYYAUZJEMX-PZAIDUEZSA-N. The full InChI is InChI=1S/C27H34BrN3O5S/c1-6-12-29(4)24(33)20-21-25(34)31(16(3)15-32)23(27(21)14-19(28)22(20)37-27)26(35)30(13-7-2)17-8-10-18(36-5)11-9-17/h6-11,16,19-23,32H,1-2,12-15H2,3-5H3/t16-,19?,20-,21+,22-,23?,27?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-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-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-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 592.56 g/mol, XLogP of 2.70, 10 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-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-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 23953655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).