(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H38N6O5 — CID 23870241

About (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23870241) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23870241
• Molecular Formula: C31H38N6O5
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.29
• IUPAC Name: (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC(C)C[C@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@]3(C)OC2(CC3C)C1C(=O)NCn1nnc2ccccc21
• InChI: InChI=1S/C31H38N6O5/c1-18(2)14-21(16-38)37-26(28(40)32-17-36-23-13-9-8-12-22(23)34-35-36)31-15-19(3)30(4,42-31)24(25(31)29(37)41)27(39)33-20-10-6-5-7-11-20/h5-13,18-19,21,24-26,38H,14-17H2,1-4H3,(H,32,40)(H,33,39)/t19?,21-,24-,25+,26?,30+,31?/m1/s1
• InChIKey: BTDFVZNJZAYCEH-PMARCCPXSA-N
• XLogP: 2.56
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23870241) is (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC(C)C[C@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@]3(C)OC2(CC3C)C1C(=O)NCn1nnc2ccccc21.

What is the InChIKey of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is BTDFVZNJZAYCEH-PMARCCPXSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-18(2)14-21(16-38)37-26(28(40)32-17-36-23-13-9-8-12-22(23)34-35-36)31-15-19(3)30(4,42-31)24(25(31)29(37)41)27(39)33-20-10-6-5-7-11-20/h5-13,18-19,21,24-26,38H,14-17H2,1-4H3,(H,32,40)(H,33,39)/t19?,21-,24-,25+,26?,30+,31?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 574.68 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23870241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).