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

C32H36N6O4S — CID 23981275

About (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23981275) has the molecular formula C32H36N6O4S and a molecular weight of 600.75 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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: 23981275
• Molecular Formula: C32H36N6O4S
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.25
• IUPAC Name: (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC[C@H]1S3
• InChI: InChI=1S/C32H36N6O4S/c1-4-17-35(3)29(40)26-25-15-16-32(43-25)27(26)30(41)38(24(19-39)21-11-7-6-8-12-21)28(32)31(42)36(18-5-2)20-37-23-14-10-9-13-22(23)33-34-37/h4-14,24-28,39H,1-2,15-20H2,3H3/t24-,25-,26+,27+,28?,32?/m1/s1
• InChIKey: QJVLABBPOINNFS-UQLTYJDXSA-N
• XLogP: 2.87
• 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	2.87
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,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23981275) is (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC[C@H]1S3.

What is the InChIKey of (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 QJVLABBPOINNFS-UQLTYJDXSA-N. The full InChI is InChI=1S/C32H36N6O4S/c1-4-17-35(3)29(40)26-25-15-16-32(43-25)27(26)30(41)38(24(19-39)21-11-7-6-8-12-21)28(32)31(42)36(18-5-2)20-37-23-14-10-9-13-22(23)33-34-37/h4-14,24-28,39H,1-2,15-20H2,3H3/t24-,25-,26+,27+,28?,32?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 600.75 g/mol, XLogP of 2.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23981275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).