(5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-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

C36H38BrN3O4S — CID 23754807

About (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-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-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-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 23754807) has the molecular formula C36H38BrN3O4S and a molecular weight of 688.69 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-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-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-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: 23754807
• Molecular Formula: C36H38BrN3O4S
• Molecular Weight: 688.69 g/mol
• Exact Mass: 687.18
• IUPAC Name: (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-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(C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3SC12CC3Br)c1ccc2ccccc2c1
• InChI: InChI=1S/C36H38BrN3O4S/c1-4-18-38(26-14-8-7-9-15-26)33(42)29-30-34(43)40(25(6-3)22-41)32(36(30)21-28(37)31(29)45-36)35(44)39(19-5-2)27-17-16-23-12-10-11-13-24(23)20-27/h4-5,7-17,20,25,28-32,41H,1-2,6,18-19,21-22H2,3H3/t25?,28?,29-,30+,31-,32?,36?/m1/s1
• InChIKey: OYIULHGBMVILFN-RJGVNAJNSA-N
• XLogP: 5.81
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.69
LogP ≤ 5	5.81
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-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-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-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-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 23754807) is (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-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-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-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-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-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(C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3SC12CC3Br)c1ccc2ccccc2c1.

What is the InChIKey of (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-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 OYIULHGBMVILFN-RJGVNAJNSA-N. The full InChI is InChI=1S/C36H38BrN3O4S/c1-4-18-38(26-14-8-7-9-15-26)33(42)29-30-34(43)40(25(6-3)22-41)32(36(30)21-28(37)31(29)45-36)35(44)39(19-5-2)27-17-16-23-12-10-11-13-24(23)20-27/h4-5,7-17,20,25,28-32,41H,1-2,6,18-19,21-22H2,3H3/t25?,28?,29-,30+,31-,32?,36?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-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-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-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 688.69 g/mol, XLogP of 5.81, 11 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-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-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 23754807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).