(5S,6S,7S)-2-N-benzyl-8-bromo-3-(5-hydroxypentyl)-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

C29H38BrN3O4S — CID 23783960

About (5S,6S,7S)-2-N-benzyl-8-bromo-3-(5-hydroxypentyl)-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)-2-N-benzyl-8-bromo-3-(5-hydroxypentyl)-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 23783960) has the molecular formula C29H38BrN3O4S and a molecular weight of 604.61 g/mol. Its IUPAC name is (5S,6S,7S)-2-N-benzyl-8-bromo-3-(5-hydroxypentyl)-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)-2-N-benzyl-8-bromo-3-(5-hydroxypentyl)-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: 23783960
• Molecular Formula: C29H38BrN3O4S
• Molecular Weight: 604.61 g/mol
• Exact Mass: 603.18
• IUPAC Name: (5S,6S,7S)-2-N-benzyl-8-bromo-3-(5-hydroxypentyl)-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)Cc2ccccc2)N(CCCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C29H38BrN3O4S/c1-4-14-31(3)26(35)22-23-27(36)33(16-10-7-11-17-34)25(29(23)18-21(30)24(22)38-29)28(37)32(15-5-2)19-20-12-8-6-9-13-20/h4-6,8-9,12-13,21-25,34H,1-2,7,10-11,14-19H2,3H3/t21?,22-,23+,24-,25?,29?/m1/s1
• InChIKey: ZWKKLCZHANMIBT-BYMNLNLBSA-N
• XLogP: 3.47
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.61
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-N-benzyl-8-bromo-3-(5-hydroxypentyl)-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)-2-N-benzyl-8-bromo-3-(5-hydroxypentyl)-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 23783960) is (5S,6S,7S)-2-N-benzyl-8-bromo-3-(5-hydroxypentyl)-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)-2-N-benzyl-8-bromo-3-(5-hydroxypentyl)-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)-2-N-benzyl-8-bromo-3-(5-hydroxypentyl)-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)Cc2ccccc2)N(CCCCCO)C(=O)[C@H]13.

What is the InChIKey of (5S,6S,7S)-2-N-benzyl-8-bromo-3-(5-hydroxypentyl)-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 ZWKKLCZHANMIBT-BYMNLNLBSA-N. The full InChI is InChI=1S/C29H38BrN3O4S/c1-4-14-31(3)26(35)22-23-27(36)33(16-10-7-11-17-34)25(29(23)18-21(30)24(22)38-29)28(37)32(15-5-2)19-20-12-8-6-9-13-20/h4-6,8-9,12-13,21-25,34H,1-2,7,10-11,14-19H2,3H3/t21?,22-,23+,24-,25?,29?/m1/s1.

What are the key properties of (5S,6S,7S)-2-N-benzyl-8-bromo-3-(5-hydroxypentyl)-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)-2-N-benzyl-8-bromo-3-(5-hydroxypentyl)-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 604.61 g/mol, XLogP of 3.47, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-2-N-benzyl-8-bromo-3-(5-hydroxypentyl)-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 23783960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).