(5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-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

C42H42BrN3O4S — CID 23953691

About (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-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)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-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 23953691) has the molecular formula C42H42BrN3O4S and a molecular weight of 764.79 g/mol. Its IUPAC name is (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-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)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-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: 23953691
• Molecular Formula: C42H42BrN3O4S
• Molecular Weight: 764.79 g/mol
• Exact Mass: 763.21
• IUPAC Name: (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-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(Cc1ccccc1)C(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13
• InChI: InChI=1S/C42H42BrN3O4S/c1-3-21-44(26-29-15-9-6-10-16-29)39(48)35-36-40(49)46(33(27-47)23-28-13-7-5-8-14-28)38(42(36)25-34(43)37(35)51-42)41(50)45(22-4-2)32-20-19-30-17-11-12-18-31(30)24-32/h3-20,24,33-38,47H,1-2,21-23,25-27H2/t33-,34?,35-,36+,37-,38?,42?/m1/s1
• InChIKey: IMAFOCOXYBXODO-GILLBCNISA-N
• XLogP: 6.64
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.79
LogP ≤ 5	6.64
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)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-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)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-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 23953691) is (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-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)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-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)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-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(Cc1ccccc1)C(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13.

What is the InChIKey of (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-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 IMAFOCOXYBXODO-GILLBCNISA-N. The full InChI is InChI=1S/C42H42BrN3O4S/c1-3-21-44(26-29-15-9-6-10-16-29)39(48)35-36-40(49)46(33(27-47)23-28-13-7-5-8-14-28)38(42(36)25-34(43)37(35)51-42)41(50)45(22-4-2)32-20-19-30-17-11-12-18-31(30)24-32/h3-20,24,33-38,47H,1-2,21-23,25-27H2/t33-,34?,35-,36+,37-,38?,42?/m1/s1.

What are the key properties of (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-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)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-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 764.79 g/mol, XLogP of 6.64, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-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 23953691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).