(2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide

C27H27N5O3S — CID 1152415

About (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide

(2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide (PubChem CID 1152415) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide
• PubChem CID: 1152415
• Molecular Formula: C27H27N5O3S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.18
• IUPAC Name: (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide
• SMILES: CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1
• InChI: InChI=1S/C27H27N5O3S/c1-18(33)19-12-14-21(15-13-19)32(25(34)17-31-23-10-5-4-9-22(23)29-30-31)26(24-11-6-16-36-24)27(35)28-20-7-2-3-8-20/h4-6,9-16,20,26H,2-3,7-8,17H2,1H3,(H,28,35)/t26-/m0/s1
• InChIKey: FQRSEEKTMKHDSF-SANMLTNESA-N
• XLogP: 4.53
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide?

The IUPAC name of (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide (CID 1152415) is (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide?

The canonical SMILES for (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide is CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1.

What is the InChIKey of (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide?

The InChIKey is FQRSEEKTMKHDSF-SANMLTNESA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-18(33)19-12-14-21(15-13-19)32(25(34)17-31-23-10-5-4-9-22(23)29-30-31)26(24-11-6-16-36-24)27(35)28-20-7-2-3-8-20/h4-6,9-16,20,26H,2-3,7-8,17H2,1H3,(H,28,35)/t26-/m0/s1.

What are the key properties of (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide?

(2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide has a molecular weight of 501.61 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 1152415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).