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

C27H34N6O4 — CID 1153766

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

(2S)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-methylanilino)butanamide (PubChem CID 1153766) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-methylanilino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-methylanilino)butanamide
• PubChem CID: 1153766
• Molecular Formula: C27H34N6O4
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.26
• IUPAC Name: (2S)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-methylanilino)butanamide
• SMILES: CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccc(C)cc1
• InChI: InChI=1S/C27H34N6O4/c1-5-22(27(35)28-20-8-6-7-9-20)33(21-13-10-18(2)11-14-21)25(34)17-32-30-26(29-31-32)19-12-15-23(36-3)24(16-19)37-4/h10-16,20,22H,5-9,17H2,1-4H3,(H,28,35)/t22-/m0/s1
• InChIKey: WWYYXJWDIRLEMG-QFIPXVFZSA-N
• XLogP: 3.54
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-methylanilino)butanamide (CID 1153766) is (2S)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-methylanilino)butanamide.

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

The canonical SMILES for (2S)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-methylanilino)butanamide is CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1)c1ccc(C)cc1.

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

The InChIKey is WWYYXJWDIRLEMG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-5-22(27(35)28-20-8-6-7-9-20)33(21-13-10-18(2)11-14-21)25(34)17-32-30-26(29-31-32)19-12-15-23(36-3)24(16-19)37-4/h10-16,20,22H,5-9,17H2,1-4H3,(H,28,35)/t22-/m0/s1.

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

(2S)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-methylanilino)butanamide has a molecular weight of 506.61 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-methylanilino)butanamide is sourced from PubChem (CID 1153766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).