N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide

C48H49N7O13 — CID 161294357

About N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide

N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide (PubChem CID 161294357) has the molecular formula C48H49N7O13 and a molecular weight of 931.96 g/mol. Its IUPAC name is N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide.

Molecular Properties

• Compound Name: N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide
• PubChem CID: 161294357
• Molecular Formula: C48H49N7O13
• Molecular Weight: 931.96 g/mol
• Exact Mass: 931.34
• IUPAC Name: N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide
• SMILES: CCC(C)Oc1cc(C(C)=O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)C(OC)C(NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(N)=O)cc2)c(OC(C)C)c1O
• InChI: InChI=1S/C48H49N7O13/c1-7-26(4)68-38-24-31(27(5)56)14-22-36(38)52-47(62)35-21-23-37(41(40(35)57)67-25(2)3)53-45(60)28-8-17-33(18-9-28)51-48(63)42(66-6)39(43(49)58)54-46(61)29-10-15-32(16-11-29)50-44(59)30-12-19-34(20-13-30)55(64)65/h8-26,39,42,57H,7H2,1-6H3,(H2,49,58)(H,50,59)(H,51,63)(H,52,62)(H,53,60)(H,54,61)
• InChIKey: SVKBBMCMLYFMFZ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 296.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	931.96
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide?

The IUPAC name of N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide (CID 161294357) is N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide.

What is the SMILES notation for N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide?

The canonical SMILES for N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide is CCC(C)Oc1cc(C(C)=O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)C(OC)C(NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(N)=O)cc2)c(OC(C)C)c1O.

What is the InChIKey of N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide?

The InChIKey is SVKBBMCMLYFMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N7O13/c1-7-26(4)68-38-24-31(27(5)56)14-22-36(38)52-47(62)35-21-23-37(41(40(35)57)67-25(2)3)53-45(60)28-8-17-33(18-9-28)51-48(63)42(66-6)39(43(49)58)54-46(61)29-10-15-32(16-11-29)50-44(59)30-12-19-34(20-13-30)55(64)65/h8-26,39,42,57H,7H2,1-6H3,(H2,49,58)(H,50,59)(H,51,63)(H,52,62)(H,53,60)(H,54,61).

What are the key properties of N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide?

N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide has a molecular weight of 931.96 g/mol, XLogP of 6.46, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide is sourced from PubChem (CID 161294357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).