(2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

C35H42N6O9 — CID 70324848

About (2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

(2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (PubChem CID 70324848) has the molecular formula C35H42N6O9 and a molecular weight of 690.75 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
• PubChem CID: 70324848
• Molecular Formula: C35H42N6O9
• Molecular Weight: 690.75 g/mol
• Exact Mass: 690.30
• IUPAC Name: (2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
• SMILES: CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCc3ccccc3CON(O)O)n2)cc1)[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C35H42N6O9/c1-5-6-15-31(42)39(32(23(2)3)34(43)44)20-25-16-18-26(19-17-25)29-13-9-10-14-30(29)33-36-38-40(37-33)24(4)50-35(45)48-21-27-11-7-8-12-28(27)22-49-41(46)47/h7-14,16-19,23-24,32,46-47H,5-6,15,20-22H2,1-4H3,(H,43,44)/t24?,32-/m0/s1
• InChIKey: MPSZUGIZDBSNFJ-TWAVRPEISA-N
• XLogP: 6.02
• TPSA: 189.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.75
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (CID 70324848) is (2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCc3ccccc3CON(O)O)n2)cc1)[C@H](C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?

The InChIKey is MPSZUGIZDBSNFJ-TWAVRPEISA-N. The full InChI is InChI=1S/C35H42N6O9/c1-5-6-15-31(42)39(32(23(2)3)34(43)44)20-25-16-18-26(19-17-25)29-13-9-10-14-30(29)33-36-38-40(37-33)24(4)50-35(45)48-21-27-11-7-8-12-28(27)22-49-41(46)47/h7-14,16-19,23-24,32,46-47H,5-6,15,20-22H2,1-4H3,(H,43,44)/t24?,32-/m0/s1.

What are the key properties of (2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?

(2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid has a molecular weight of 690.75 g/mol, XLogP of 6.02, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-[2-[1-[[2-[(dihydroxyamino)oxymethyl]phenyl]methoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 70324848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).