(5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C34H40BrN3O4S — CID 23869938

About (5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869938) has the molecular formula C34H40BrN3O4S and a molecular weight of 666.68 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23869938
• Molecular Formula: C34H40BrN3O4S
• Molecular Weight: 666.68 g/mol
• Exact Mass: 665.19
• IUPAC Name: (5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCCC)C(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3SC12CC3Br
• InChI: InChI=1S/C34H40BrN3O4S/c1-4-7-20-36(18-5-2)33(42)30-34-21-25(35)29(43-34)27(31(40)37(19-6-3)24-16-12-9-13-17-24)28(34)32(41)38(30)26(22-39)23-14-10-8-11-15-23/h5-6,8-17,25-30,39H,2-4,7,18-22H2,1H3/t25?,26-,27-,28+,29-,30?,34?/m1/s1
• InChIKey: RPDSJMUQKHSWFU-RGDWVCRVSA-N
• XLogP: 5.22
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.68
LogP ≤ 5	5.22
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,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869938) is (5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCCC)C(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3SC12CC3Br.

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

The InChIKey is RPDSJMUQKHSWFU-RGDWVCRVSA-N. The full InChI is InChI=1S/C34H40BrN3O4S/c1-4-7-20-36(18-5-2)33(42)30-34-21-25(35)29(43-34)27(31(40)37(19-6-3)24-16-12-9-13-17-24)28(34)32(41)38(30)26(22-39)23-14-10-8-11-15-23/h5-6,8-17,25-30,39H,2-4,7,18-22H2,1H3/t25?,26-,27-,28+,29-,30?,34?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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 666.68 g/mol, XLogP of 5.22, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-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 23869938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).