(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide

C31H35N5O4 — CID 98102826

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide (PubChem CID 98102826) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 98102826
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(Cc2ccc(C)cc2)C(=O)Cn2nnc3ccccc32)c1
• InChI: InChI=1S/C31H35N5O4/c1-21-12-14-22(15-13-21)19-35(29(37)20-36-27-11-7-6-10-26(27)33-34-36)30(31(38)32-23-8-4-5-9-23)25-18-24(39-2)16-17-28(25)40-3/h6-7,10-18,23,30H,4-5,8-9,19-20H2,1-3H3,(H,32,38)/t30-/m1/s1
• InChIKey: XIOZFKFOSVOFOK-SSEXGKCCSA-N
• XLogP: 4.59
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide (CID 98102826) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide.

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

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c([C@H](C(=O)NC2CCCC2)N(Cc2ccc(C)cc2)C(=O)Cn2nnc3ccccc32)c1.

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

The InChIKey is XIOZFKFOSVOFOK-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-21-12-14-22(15-13-21)19-35(29(37)20-36-27-11-7-6-10-26(27)33-34-36)30(31(38)32-23-8-4-5-9-23)25-18-24(39-2)16-17-28(25)40-3/h6-7,10-18,23,30H,4-5,8-9,19-20H2,1-3H3,(H,32,38)/t30-/m1/s1.

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

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 541.65 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 98102826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).