(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide

C31H33N5O6 — CID 1155842

About (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide

(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 1155842) has the molecular formula C31H33N5O6 and a molecular weight of 571.63 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 1155842
• Molecular Formula: C31H33N5O6
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.24
• IUPAC Name: (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1OC
• InChI: InChI=1S/C31H33N5O6/c1-39-25-14-12-20(16-27(25)40-2)30(31(38)32-21-8-4-3-5-9-21)36(22-13-15-26-28(17-22)42-19-41-26)29(37)18-35-24-11-7-6-10-23(24)33-34-35/h6-7,10-17,21,30H,3-5,8-9,18-19H2,1-2H3,(H,32,38)/t30-/m1/s1
• InChIKey: DQOONBDCKHFAPB-SSEXGKCCSA-N
• XLogP: 4.40
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (CID 1155842) is (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1OC.

What is the InChIKey of (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is DQOONBDCKHFAPB-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H33N5O6/c1-39-25-14-12-20(16-27(25)40-2)30(31(38)32-21-8-4-3-5-9-21)36(22-13-15-26-28(17-22)42-19-41-26)29(37)18-35-24-11-7-6-10-23(24)33-34-35/h6-7,10-17,21,30H,3-5,8-9,18-19H2,1-2H3,(H,32,38)/t30-/m1/s1.

What are the key properties of (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?

(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 571.63 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 1155842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).