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

C29H33N5O4S — CID 98102489

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

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide (PubChem CID 98102489) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide
• PubChem CID: 98102489
• Molecular Formula: C29H33N5O4S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.23
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)c(OC)c1
• InChI: InChI=1S/C29H33N5O4S/c1-37-21-14-15-23(26(17-21)38-2)28(29(36)30-20-9-4-3-5-10-20)33(18-22-11-8-16-39-22)27(35)19-34-25-13-7-6-12-24(25)31-32-34/h6-8,11-17,20,28H,3-5,9-10,18-19H2,1-2H3,(H,30,36)/t28-/m1/s1
• InChIKey: NHFPDNYPZUFQBV-MUUNZHRXSA-N
• XLogP: 4.73
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	4.73
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-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide (CID 98102489) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide is COc1ccc([C@H](C(=O)NC2CCCCC2)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-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide?

The InChIKey is NHFPDNYPZUFQBV-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-37-21-14-15-23(26(17-21)38-2)28(29(36)30-20-9-4-3-5-10-20)33(18-22-11-8-16-39-22)27(35)19-34-25-13-7-6-12-24(25)31-32-34/h6-8,11-17,20,28H,3-5,9-10,18-19H2,1-2H3,(H,30,36)/t28-/m1/s1.

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

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 547.68 g/mol, XLogP of 4.73, 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-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 98102489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).