(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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

C36H44N6O4S — CID 23952885

About (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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 23952885) has the molecular formula C36H44N6O4S and a molecular weight of 656.85 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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: 23952885
• Molecular Formula: C36H44N6O4S
• Molecular Weight: 656.85 g/mol
• Exact Mass: 656.31
• IUPAC Name: (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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)Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@]3(C)CCC12S3
• InChI: InChI=1S/C36H44N6O4S/c1-5-19-39(20-6-2)32(44)29-30-33(45)42(26(23-43)22-25-13-9-8-10-14-25)31(36(30)18-17-35(29,4)47-36)34(46)40(21-7-3)24-41-28-16-12-11-15-27(28)37-38-41/h5,7-16,26,29-31,43H,1,3,6,17-24H2,2,4H3/t26-,29-,30+,31?,35+,36?/m1/s1
• InChIKey: BOWIJWPWRDFHQC-JIKLMQNRSA-N
• XLogP: 3.91
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.85
LogP ≤ 5	3.91
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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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 23952885) is (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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)Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@]3(C)CCC12S3.

What is the InChIKey of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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 BOWIJWPWRDFHQC-JIKLMQNRSA-N. The full InChI is InChI=1S/C36H44N6O4S/c1-5-19-39(20-6-2)32(44)29-30-33(45)42(26(23-43)22-25-13-9-8-10-14-25)31(36(30)18-17-35(29,4)47-36)34(46)40(21-7-3)24-41-28-16-12-11-15-27(28)37-38-41/h5,7-16,26,29-31,43H,1,3,6,17-24H2,2,4H3/t26-,29-,30+,31?,35+,36?/m1/s1.

What are the key properties of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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 656.85 g/mol, XLogP of 3.91, 14 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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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 23952885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).