(2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide

C27H27ClN6O2S — CID 1143740

About (2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide

(2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide (PubChem CID 1143740) has the molecular formula C27H27ClN6O2S and a molecular weight of 535.07 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide.

Molecular Properties

• Compound Name: (2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide
• PubChem CID: 1143740
• Molecular Formula: C27H27ClN6O2S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.16
• IUPAC Name: (2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide
• SMILES: O=C(NCc1ccccc1)[C@H](c1ccc(Cl)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1
• InChI: InChI=1S/C27H27ClN6O2S/c28-21-14-12-20(13-15-21)25(27(36)29-17-19-7-2-1-3-8-19)34(22-9-4-5-10-22)24(35)18-33-31-26(30-32-33)23-11-6-16-37-23/h1-3,6-8,11-16,22,25H,4-5,9-10,17-18H2,(H,29,36)/t25-/m0/s1
• InChIKey: UUQAHFNBYFFGQU-VWLOTQADSA-N
• XLogP: 4.88
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide?

The IUPAC name of (2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide (CID 1143740) is (2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide.

What is the SMILES notation for (2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide?

The canonical SMILES for (2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide is O=C(NCc1ccccc1)[C@H](c1ccc(Cl)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1.

What is the InChIKey of (2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide?

The InChIKey is UUQAHFNBYFFGQU-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27ClN6O2S/c28-21-14-12-20(13-15-21)25(27(36)29-17-19-7-2-1-3-8-19)34(22-9-4-5-10-22)24(35)18-33-31-26(30-32-33)23-11-6-16-37-23/h1-3,6-8,11-16,22,25H,4-5,9-10,17-18H2,(H,29,36)/t25-/m0/s1.

What are the key properties of (2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide?

(2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide has a molecular weight of 535.07 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide is sourced from PubChem (CID 1143740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).