4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide

C47H48N6O15 — CID 163167263

About 4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide

4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide (PubChem CID 163167263) has the molecular formula C47H48N6O15 and a molecular weight of 936.93 g/mol. Its IUPAC name is 4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide
• PubChem CID: 163167263
• Molecular Formula: C47H48N6O15
• Molecular Weight: 936.93 g/mol
• Exact Mass: 936.32
• IUPAC Name: 4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide
• SMILES: CCC(C)Oc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)C(OC)C(NC(=O)c3ccc(NC(=O)c4ccc([NH+]([O-])O)cc4)cc3)C(=O)O)cc2)c(OC(C)C)c1O
• InChI: InChI=1S/C47H48N6O15/c1-6-25(4)68-36-23-29(46(60)61)13-21-34(36)50-44(58)33-20-22-35(39(38(33)54)67-24(2)3)51-42(56)26-7-16-31(17-8-26)49-45(59)40(66-5)37(47(62)63)52-43(57)27-9-14-30(15-10-27)48-41(55)28-11-18-32(19-12-28)53(64)65/h7-25,37,40,53-54,64H,6H2,1-5H3,(H,48,55)(H,49,59)(H,50,58)(H,51,56)(H,52,57)(H,60,61)(H,62,63)
• InChIKey: TYKDFWGXAYUOSY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 315.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	936.93
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	10
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 4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide?

The IUPAC name of 4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide (CID 163167263) is 4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide is CCC(C)Oc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)C(OC)C(NC(=O)c3ccc(NC(=O)c4ccc([NH+]([O-])O)cc4)cc3)C(=O)O)cc2)c(OC(C)C)c1O.

What is the InChIKey of 4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide?

The InChIKey is TYKDFWGXAYUOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N6O15/c1-6-25(4)68-36-23-29(46(60)61)13-21-34(36)50-44(58)33-20-22-35(39(38(33)54)67-24(2)3)51-42(56)26-7-16-31(17-8-26)49-45(59)40(66-5)37(47(62)63)52-43(57)27-9-14-30(15-10-27)48-41(55)28-11-18-32(19-12-28)53(64)65/h7-25,37,40,53-54,64H,6H2,1-5H3,(H,48,55)(H,49,59)(H,50,58)(H,51,56)(H,52,57)(H,60,61)(H,62,63).

What are the key properties of 4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide?

4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide has a molecular weight of 936.93 g/mol, XLogP of 5.05, 20 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163167263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).