tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate

C35H46N6O4 — CID 58001091

About tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate (PubChem CID 58001091) has the molecular formula C35H46N6O4 and a molecular weight of 614.79 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate
• PubChem CID: 58001091
• Molecular Formula: C35H46N6O4
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.36
• IUPAC Name: tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate
• SMILES: CCN1CCCC1CN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1)C(=O)Nc1ccc(N(C)C)cc1
• InChI: InChI=1S/C35H46N6O4/c1-7-40-22-10-11-29(40)24-41(33(43)36-27-18-20-28(21-19-27)39(5)6)23-25-14-16-26(17-15-25)32(42)37-30-12-8-9-13-31(30)38-34(44)45-35(2,3)4/h8-9,12-21,29H,7,10-11,22-24H2,1-6H3,(H,36,43)(H,37,42)(H,38,44)
• InChIKey: QLDHPVRMJKALAP-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate (CID 58001091) is tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate is CCN1CCCC1CN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1)C(=O)Nc1ccc(N(C)C)cc1.

What is the InChIKey of tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate?

The InChIKey is QLDHPVRMJKALAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O4/c1-7-40-22-10-11-29(40)24-41(33(43)36-27-18-20-28(21-19-27)39(5)6)23-25-14-16-26(17-15-25)32(42)37-30-12-8-9-13-31(30)38-34(44)45-35(2,3)4/h8-9,12-21,29H,7,10-11,22-24H2,1-6H3,(H,36,43)(H,37,42)(H,38,44).

What are the key properties of tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 614.79 g/mol, XLogP of 6.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 58001091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).