hydroxymethyl (2R)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-hydroperoxy-1-hydroxyindol-3-yl]-2-oxoacetyl]-2,5-dihydroxypiperazine-1-carboxylate

C29H31FN4O11 — CID 138532333

About hydroxymethyl (2R)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-hydroperoxy-1-hydroxyindol-3-yl]-2-oxoacetyl]-2,5-dihydroxypiperazine-1-carboxylate

hydroxymethyl (2R)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-hydroperoxy-1-hydroxyindol-3-yl]-2-oxoacetyl]-2,5-dihydroxypiperazine-1-carboxylate (PubChem CID 138532333) has the molecular formula C29H31FN4O11 and a molecular weight of 630.58 g/mol. Its IUPAC name is hydroxymethyl (2R)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-hydroperoxy-1-hydroxyindol-3-yl]-2-oxoacetyl]-2,5-dihydroxypiperazine-1-carboxylate.

Molecular Properties

• Compound Name: hydroxymethyl (2R)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-hydroperoxy-1-hydroxyindol-3-yl]-2-oxoacetyl]-2,5-dihydroxypiperazine-1-carboxylate
• PubChem CID: 138532333
• Molecular Formula: C29H31FN4O11
• Molecular Weight: 630.58 g/mol
• Exact Mass: 630.20
• IUPAC Name: hydroxymethyl (2R)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-hydroperoxy-1-hydroxyindol-3-yl]-2-oxoacetyl]-2,5-dihydroxypiperazine-1-carboxylate
• SMILES: O=C(C(=O)N1C[C@@H](O)N(C(=O)OCO)CC1O)c1cn(O)c2cc(OO)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12
• InChI: InChI=1S/C29H31FN4O11/c30-18-3-1-16(2-4-18)9-17-5-7-31(8-6-17)27(39)20-10-19-21(12-34(42)22(19)11-23(20)45-43)26(38)28(40)32-13-25(37)33(14-24(32)36)29(41)44-15-35/h1-4,10-12,17,24-25,35-37,42-43H,5-9,13-15H2/t24?,25-/m1/s1
• InChIKey: JEQNQXZXJIAJGB-WUBHUQEYSA-N
• XLogP: 1.01
• TPSA: 202.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.58
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl (2R)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-hydroperoxy-1-hydroxyindol-3-yl]-2-oxoacetyl]-2,5-dihydroxypiperazine-1-carboxylate?

The IUPAC name of hydroxymethyl (2R)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-hydroperoxy-1-hydroxyindol-3-yl]-2-oxoacetyl]-2,5-dihydroxypiperazine-1-carboxylate (CID 138532333) is hydroxymethyl (2R)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-hydroperoxy-1-hydroxyindol-3-yl]-2-oxoacetyl]-2,5-dihydroxypiperazine-1-carboxylate.

What is the SMILES notation for hydroxymethyl (2R)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-hydroperoxy-1-hydroxyindol-3-yl]-2-oxoacetyl]-2,5-dihydroxypiperazine-1-carboxylate?

The canonical SMILES for hydroxymethyl (2R)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-hydroperoxy-1-hydroxyindol-3-yl]-2-oxoacetyl]-2,5-dihydroxypiperazine-1-carboxylate is O=C(C(=O)N1C[C@@H](O)N(C(=O)OCO)CC1O)c1cn(O)c2cc(OO)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12.

What is the InChIKey of hydroxymethyl (2R)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-hydroperoxy-1-hydroxyindol-3-yl]-2-oxoacetyl]-2,5-dihydroxypiperazine-1-carboxylate?

The InChIKey is JEQNQXZXJIAJGB-WUBHUQEYSA-N. The full InChI is InChI=1S/C29H31FN4O11/c30-18-3-1-16(2-4-18)9-17-5-7-31(8-6-17)27(39)20-10-19-21(12-34(42)22(19)11-23(20)45-43)26(38)28(40)32-13-25(37)33(14-24(32)36)29(41)44-15-35/h1-4,10-12,17,24-25,35-37,42-43H,5-9,13-15H2/t24?,25-/m1/s1.

What are the key properties of hydroxymethyl (2R)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-hydroperoxy-1-hydroxyindol-3-yl]-2-oxoacetyl]-2,5-dihydroxypiperazine-1-carboxylate?

hydroxymethyl (2R)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-hydroperoxy-1-hydroxyindol-3-yl]-2-oxoacetyl]-2,5-dihydroxypiperazine-1-carboxylate has a molecular weight of 630.58 g/mol, XLogP of 1.01, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxymethyl (2R)-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-hydroperoxy-1-hydroxyindol-3-yl]-2-oxoacetyl]-2,5-dihydroxypiperazine-1-carboxylate is sourced from PubChem (CID 138532333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).