(2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide

C25H31FN6O3 — CID 40631927

About (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide

(2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide (PubChem CID 40631927) has the molecular formula C25H31FN6O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide
• PubChem CID: 40631927
• Molecular Formula: C25H31FN6O3
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.24
• IUPAC Name: (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide
• SMILES: CC[C@@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(OC)c1
• InChI: InChI=1S/C25H31FN6O3/c1-5-22(25(34)27-14-13-17(2)3)32(20-7-6-8-21(15-20)35-4)23(33)16-31-29-24(28-30-31)18-9-11-19(26)12-10-18/h6-12,15,17,22H,5,13-14,16H2,1-4H3,(H,27,34)/t22-/m0/s1
• InChIKey: YETOULDNHYMZAU-QFIPXVFZSA-N
• XLogP: 3.46
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide?

The IUPAC name of (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide (CID 40631927) is (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide.

What is the SMILES notation for (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide?

The canonical SMILES for (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide is CC[C@@H](C(=O)NCCC(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(OC)c1.

What is the InChIKey of (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide?

The InChIKey is YETOULDNHYMZAU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31FN6O3/c1-5-22(25(34)27-14-13-17(2)3)32(20-7-6-8-21(15-20)35-4)23(33)16-31-29-24(28-30-31)18-9-11-19(26)12-10-18/h6-12,15,17,22H,5,13-14,16H2,1-4H3,(H,27,34)/t22-/m0/s1.

What are the key properties of (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide?

(2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide has a molecular weight of 482.56 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide is sourced from PubChem (CID 40631927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).