(2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid

C36H39N9O6 — CID 87218551

About (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid

(2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid (PubChem CID 87218551) has the molecular formula C36H39N9O6 and a molecular weight of 693.77 g/mol. Its IUPAC name is (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid
• PubChem CID: 87218551
• Molecular Formula: C36H39N9O6
• Molecular Weight: 693.77 g/mol
• Exact Mass: 693.30
• IUPAC Name: (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid
• SMILES: CCCCc1ncc(C(=O)NCC[C@H](NC(=O)C(Cc2ccccc2)C(=O)NO)C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C36H39N9O6/c1-2-3-13-31-38-21-30(45(31)22-24-14-16-25(17-15-24)26-11-7-8-12-27(26)32-40-43-44-41-32)35(48)37-19-18-29(36(49)50)39-33(46)28(34(47)42-51)20-23-9-5-4-6-10-23/h4-12,14-17,21,28-29,51H,2-3,13,18-20,22H2,1H3,(H,37,48)(H,39,46)(H,42,47)(H,49,50)(H,40,41,43,44)/t28?,29-/m0/s1
• InChIKey: USEZYSKTKXRWOC-XIJSCUBXSA-N
• XLogP: 3.17
• TPSA: 217.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.77
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid (CID 87218551) is (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid is CCCCc1ncc(C(=O)NCC[C@H](NC(=O)C(Cc2ccccc2)C(=O)NO)C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid?

The InChIKey is USEZYSKTKXRWOC-XIJSCUBXSA-N. The full InChI is InChI=1S/C36H39N9O6/c1-2-3-13-31-38-21-30(45(31)22-24-14-16-25(17-15-24)26-11-7-8-12-27(26)32-40-43-44-41-32)35(48)37-19-18-29(36(49)50)39-33(46)28(34(47)42-51)20-23-9-5-4-6-10-23/h4-12,14-17,21,28-29,51H,2-3,13,18-20,22H2,1H3,(H,37,48)(H,39,46)(H,42,47)(H,49,50)(H,40,41,43,44)/t28?,29-/m0/s1.

What are the key properties of (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid?

(2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid has a molecular weight of 693.77 g/mol, XLogP of 3.17, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-4-[[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 87218551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).