(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

C27H33FN6O4 — CID 40631846

About (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 40631846) has the molecular formula C27H33FN6O4 and a molecular weight of 524.60 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
• PubChem CID: 40631846
• Molecular Formula: C27H33FN6O4
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.25
• IUPAC Name: (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
• SMILES: CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1
• InChI: InChI=1S/C27H33FN6O4/c1-4-22(27(36)29-21-7-5-6-8-21)33(16-18-9-12-20(28)13-10-18)25(35)17-34-31-26(30-32-34)19-11-14-23(37-2)24(15-19)38-3/h9-15,21-22H,4-8,16-17H2,1-3H3,(H,29,36)/t22-/m0/s1
• InChIKey: ZKQJMQTYDOKTOA-QFIPXVFZSA-N
• XLogP: 3.36
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?

The IUPAC name of (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (CID 40631846) is (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

What is the SMILES notation for (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?

The canonical SMILES for (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1.

What is the InChIKey of (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?

The InChIKey is ZKQJMQTYDOKTOA-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33FN6O4/c1-4-22(27(36)29-21-7-5-6-8-21)33(16-18-9-12-20(28)13-10-18)25(35)17-34-31-26(30-32-34)19-11-14-23(37-2)24(15-19)38-3/h9-15,21-22H,4-8,16-17H2,1-3H3,(H,29,36)/t22-/m0/s1.

What are the key properties of (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?

(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 524.60 g/mol, XLogP of 3.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 40631846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).