(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide

C28H31N5O4S — CID 98102920

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide (PubChem CID 98102920) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
• PubChem CID: 98102920
• Molecular Formula: C28H31N5O4S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.21
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)c(OC)c1
• InChI: InChI=1S/C28H31N5O4S/c1-36-20-13-14-22(25(16-20)37-2)27(28(35)29-19-8-3-4-9-19)32(17-21-10-7-15-38-21)26(34)18-33-24-12-6-5-11-23(24)30-31-33/h5-7,10-16,19,27H,3-4,8-9,17-18H2,1-2H3,(H,29,35)/t27-/m1/s1
• InChIKey: CLIYQKMXKYSQKI-HHHXNRCGSA-N
• XLogP: 4.34
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide (CID 98102920) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide is COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)c(OC)c1.

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

The InChIKey is CLIYQKMXKYSQKI-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-36-20-13-14-22(25(16-20)37-2)27(28(35)29-19-8-3-4-9-19)32(17-21-10-7-15-38-21)26(34)18-33-24-12-6-5-11-23(24)30-31-33/h5-7,10-16,19,27H,3-4,8-9,17-18H2,1-2H3,(H,29,35)/t27-/m1/s1.

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

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 533.65 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 98102920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).