(2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide

C31H35N5O4 — CID 98113205

About (2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide

(2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide (PubChem CID 98113205) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is (2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide
• PubChem CID: 98113205
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: (2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide
• SMILES: COc1cc(OC)cc([C@@H](NC(=O)[C@@H](c2ccc(C)c(C)c2)n2nnc3ccccc32)C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C31H35N5O4/c1-19-13-14-21(15-20(19)2)29(36-27-12-8-7-11-26(27)34-35-36)31(38)33-28(30(37)32-23-9-5-6-10-23)22-16-24(39-3)18-25(17-22)40-4/h7-8,11-18,23,28-29H,5-6,9-10H2,1-4H3,(H,32,37)(H,33,38)/t28-,29-/m1/s1
• InChIKey: PFVRAINBTRJJID-FQLXRVMXSA-N
• XLogP: 4.57
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide?

The IUPAC name of (2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide (CID 98113205) is (2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide.

What is the SMILES notation for (2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide?

The canonical SMILES for (2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide is COc1cc(OC)cc([C@@H](NC(=O)[C@@H](c2ccc(C)c(C)c2)n2nnc3ccccc32)C(=O)NC2CCCC2)c1.

What is the InChIKey of (2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide?

The InChIKey is PFVRAINBTRJJID-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-19-13-14-21(15-20(19)2)29(36-27-12-8-7-11-26(27)34-35-36)31(38)33-28(30(37)32-23-9-5-6-10-23)22-16-24(39-3)18-25(17-22)40-4/h7-8,11-18,23,28-29H,5-6,9-10H2,1-4H3,(H,32,37)(H,33,38)/t28-,29-/m1/s1.

What are the key properties of (2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide?

(2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide has a molecular weight of 541.65 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)-2-oxoethyl]-2-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 98113205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).