4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide

C46H47N7O14 — CID 163123808

About 4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide

4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide (PubChem CID 163123808) has the molecular formula C46H47N7O14 and a molecular weight of 921.92 g/mol. Its IUPAC name is 4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide
• PubChem CID: 163123808
• Molecular Formula: C46H47N7O14
• Molecular Weight: 921.92 g/mol
• Exact Mass: 921.32
• IUPAC Name: 4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide
• SMILES: CO[C@H](C(N)=O)[C@H](NC(=O)c1ccc(NC(=O)c2ccc([NH+]([O-])O)cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)c(O)c2OC(C)C)cc1
• InChI: InChI=1S/C46H47N7O14/c1-23(2)66-35-22-28(46(61)62)12-20-33(35)50-44(59)32-19-21-34(38(37(32)54)67-24(3)4)51-42(57)25-6-15-30(16-7-25)49-45(60)36(39(65-5)40(47)55)52-43(58)26-8-13-29(14-9-26)48-41(56)27-10-17-31(18-11-27)53(63)64/h6-24,36,39,53-54,63H,1-5H3,(H2,47,55)(H,48,56)(H,49,60)(H,50,59)(H,51,57)(H,52,58)(H,61,62)/t36-,39-/m0/s1
• InChIKey: CMCZXMFNQVELGX-VQIIKMDRSA-N
• XLogP: 4.06
• TPSA: 321.54 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.92
LogP ≤ 5	4.06
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-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide?

The IUPAC name of 4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide (CID 163123808) is 4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide is CO[C@H](C(N)=O)[C@H](NC(=O)c1ccc(NC(=O)c2ccc([NH+]([O-])O)cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)c(O)c2OC(C)C)cc1.

What is the InChIKey of 4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide?

The InChIKey is CMCZXMFNQVELGX-VQIIKMDRSA-N. The full InChI is InChI=1S/C46H47N7O14/c1-23(2)66-35-22-28(46(61)62)12-20-33(35)50-44(59)32-19-21-34(38(37(32)54)67-24(3)4)51-42(57)25-6-15-30(16-7-25)49-45(60)36(39(65-5)40(47)55)52-43(58)26-8-13-29(14-9-26)48-41(56)27-10-17-31(18-11-27)53(63)64/h6-24,36,39,53-54,63H,1-5H3,(H2,47,55)(H,48,56)(H,49,60)(H,50,59)(H,51,57)(H,52,58)(H,61,62)/t36-,39-/m0/s1.

What are the key properties of 4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide?

4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide has a molecular weight of 921.92 g/mol, XLogP of 4.06, 19 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163123808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).