tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate

C33H42N6O6 — CID 58001188

About tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate (PubChem CID 58001188) has the molecular formula C33H42N6O6 and a molecular weight of 618.74 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
• PubChem CID: 58001188
• Molecular Formula: C33H42N6O6
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.32
• IUPAC Name: tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
• SMILES: CN(C)CC(C)(C)CN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C33H42N6O6/c1-32(2,3)45-31(42)36-28-11-9-8-10-27(28)35-29(40)24-14-12-23(13-15-24)20-38(22-33(4,5)21-37(6)7)30(41)34-25-16-18-26(19-17-25)39(43)44/h8-19H,20-22H2,1-7H3,(H,34,41)(H,35,40)(H,36,42)
• InChIKey: IPOWXEMWSZDZKR-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 146.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate (CID 58001188) is tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate is CN(C)CC(C)(C)CN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate?

The InChIKey is IPOWXEMWSZDZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O6/c1-32(2,3)45-31(42)36-28-11-9-8-10-27(28)35-29(40)24-14-12-23(13-15-24)20-38(22-33(4,5)21-37(6)7)30(41)34-25-16-18-26(19-17-25)39(43)44/h8-19H,20-22H2,1-7H3,(H,34,41)(H,35,40)(H,36,42).

What are the key properties of tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 618.74 g/mol, XLogP of 6.82, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 58001188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).