(5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H43BrN6O4S — CID 23754589

About (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754589) has the molecular formula C32H43BrN6O4S and a molecular weight of 687.71 g/mol. Its IUPAC name is (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23754589
• Molecular Formula: C32H43BrN6O4S
• Molecular Weight: 687.71 g/mol
• Exact Mass: 686.22
• IUPAC Name: (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cn1nnc2ccccc21)C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@H]3SC12CC3Br
• InChI: InChI=1S/C32H43BrN6O4S/c1-6-14-36(15-7-2)29(41)25-26-30(42)39(24(18-40)20(5)9-4)28(32(26)17-21(33)27(25)44-32)31(43)37(16-8-3)19-38-23-13-11-10-12-22(23)34-35-38/h6,8,10-13,20-21,24-28,40H,1,3,7,9,14-19H2,2,4-5H3/t20-,21?,24-,25-,26-,27-,28?,32?/m0/s1
• InChIKey: ADMOFKBJMYXXEQ-NSKZXBITSA-N
• XLogP: 3.70
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.71
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754589) is (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cn1nnc2ccccc21)C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@H]3SC12CC3Br.

What is the InChIKey of (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is ADMOFKBJMYXXEQ-NSKZXBITSA-N. The full InChI is InChI=1S/C32H43BrN6O4S/c1-6-14-36(15-7-2)29(41)25-26-30(42)39(24(18-40)20(5)9-4)28(32(26)17-21(33)27(25)44-32)31(43)37(16-8-3)19-38-23-13-11-10-12-22(23)34-35-38/h6,8,10-13,20-21,24-28,40H,1,3,7,9,14-19H2,2,4-5H3/t20-,21?,24-,25-,26-,27-,28?,32?/m0/s1.

What are the key properties of (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 687.71 g/mol, XLogP of 3.70, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).