(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-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

C32H36N6O4S — CID 23925488

About (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-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,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-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 23925488) has the molecular formula C32H36N6O4S and a molecular weight of 600.75 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-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,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-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: 23925488
• Molecular Formula: C32H36N6O4S
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.25
• IUPAC Name: (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-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(Cn1nnc2ccccc21)C(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3CC(C)C12S3
• InChI: InChI=1S/C32H36N6O4S/c1-4-15-35(20-38-24-14-10-9-13-23(24)33-34-38)31(42)28-32-21(3)19-25(43-32)26(27(32)30(41)37(28)17-18-39)29(40)36(16-5-2)22-11-7-6-8-12-22/h4-14,21,25-28,39H,1-2,15-20H2,3H3/t21?,25-,26+,27-,28?,32?/m0/s1
• InChIKey: YCLLEPLNBDTOCO-YGPVABPCSA-N
• XLogP: 2.95
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-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,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-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 23925488) is (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-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,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-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,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-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(Cn1nnc2ccccc21)C(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3CC(C)C12S3.

What is the InChIKey of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-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 YCLLEPLNBDTOCO-YGPVABPCSA-N. The full InChI is InChI=1S/C32H36N6O4S/c1-4-15-35(20-38-24-14-10-9-13-23(24)33-34-38)31(42)28-32-21(3)19-25(43-32)26(27(32)30(41)37(28)17-18-39)29(40)36(16-5-2)22-11-7-6-8-12-22/h4-14,21,25-28,39H,1-2,15-20H2,3H3/t21?,25-,26+,27-,28?,32?/m0/s1.

What are the key properties of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-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,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-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 600.75 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-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 23925488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).