(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide

C29H31FN6O4S — CID 98088240

About (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide

(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide (PubChem CID 98088240) has the molecular formula C29H31FN6O4S and a molecular weight of 578.67 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 98088240
• Molecular Formula: C29H31FN6O4S
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.21
• IUPAC Name: (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1OC
• InChI: InChI=1S/C29H31FN6O4S/c1-39-24-14-11-20(16-25(24)40-2)28-32-34-36(33-28)18-26(37)35(17-23-8-5-15-41-23)27(19-9-12-21(30)13-10-19)29(38)31-22-6-3-4-7-22/h5,8-16,22,27H,3-4,6-7,17-18H2,1-2H3,(H,31,38)/t27-/m1/s1
• InChIKey: VNPNGUAQGVMZIX-HHHXNRCGSA-N
• XLogP: 4.39
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide?

The IUPAC name of (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide (CID 98088240) is (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide is COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1OC.

What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide?

The InChIKey is VNPNGUAQGVMZIX-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31FN6O4S/c1-39-24-14-11-20(16-25(24)40-2)28-32-34-36(33-28)18-26(37)35(17-23-8-5-15-41-23)27(19-9-12-21(30)13-10-19)29(38)31-22-6-3-4-7-22/h5,8-16,22,27H,3-4,6-7,17-18H2,1-2H3,(H,31,38)/t27-/m1/s1.

What are the key properties of (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide?

(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide has a molecular weight of 578.67 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 98088240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).