(2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

C32H36N6O7 — CID 70324665

About (2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

(2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (PubChem CID 70324665) has the molecular formula C32H36N6O7 and a molecular weight of 616.68 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
• PubChem CID: 70324665
• Molecular Formula: C32H36N6O7
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.26
• IUPAC Name: (2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
• SMILES: CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(C(=O)c3cccc(CON(O)O)c3)n2)cc1)[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C32H36N6O7/c1-4-5-13-28(39)36(29(21(2)3)32(41)42)19-22-14-16-24(17-15-22)26-11-6-7-12-27(26)30-33-35-37(34-30)31(40)25-10-8-9-23(18-25)20-45-38(43)44/h6-12,14-18,21,29,43-44H,4-5,13,19-20H2,1-3H3,(H,41,42)/t29-/m0/s1
• InChIKey: FCQDOPSVXLMRBM-LJAQVGFWSA-N
• XLogP: 4.84
• TPSA: 171.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (CID 70324665) is (2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(C(=O)c3cccc(CON(O)O)c3)n2)cc1)[C@H](C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?

The InChIKey is FCQDOPSVXLMRBM-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36N6O7/c1-4-5-13-28(39)36(29(21(2)3)32(41)42)19-22-14-16-24(17-15-22)26-11-6-7-12-27(26)30-33-35-37(34-30)31(40)25-10-8-9-23(18-25)20-45-38(43)44/h6-12,14-18,21,29,43-44H,4-5,13,19-20H2,1-3H3,(H,41,42)/t29-/m0/s1.

What are the key properties of (2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?

(2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid has a molecular weight of 616.68 g/mol, XLogP of 4.84, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-[2-[3-[(dihydroxyamino)oxymethyl]benzoyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 70324665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).