tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(2-pyridin-4-ylethyl)amino]methyl]benzoyl]amino]phenyl]carbamate

C33H33F2N5O4 — CID 58000985

About tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(2-pyridin-4-ylethyl)amino]methyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(2-pyridin-4-ylethyl)amino]methyl]benzoyl]amino]phenyl]carbamate (PubChem CID 58000985) has the molecular formula C33H33F2N5O4 and a molecular weight of 601.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(2-pyridin-4-ylethyl)amino]methyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(2-pyridin-4-ylethyl)amino]methyl]benzoyl]amino]phenyl]carbamate
• PubChem CID: 58000985
• Molecular Formula: C33H33F2N5O4
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.25
• IUPAC Name: tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(2-pyridin-4-ylethyl)amino]methyl]benzoyl]amino]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CCc2ccncc2)C(=O)Nc2ccc(F)c(F)c2)cc1
• InChI: InChI=1S/C33H33F2N5O4/c1-33(2,3)44-32(43)39-29-7-5-4-6-28(29)38-30(41)24-10-8-23(9-11-24)21-40(19-16-22-14-17-36-18-15-22)31(42)37-25-12-13-26(34)27(35)20-25/h4-15,17-18,20H,16,19,21H2,1-3H3,(H,37,42)(H,38,41)(H,39,43)
• InChIKey: ZBTRKXYOLXLHQV-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(2-pyridin-4-ylethyl)amino]methyl]benzoyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(2-pyridin-4-ylethyl)amino]methyl]benzoyl]amino]phenyl]carbamate (CID 58000985) is tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(2-pyridin-4-ylethyl)amino]methyl]benzoyl]amino]phenyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(2-pyridin-4-ylethyl)amino]methyl]benzoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CCc2ccncc2)C(=O)Nc2ccc(F)c(F)c2)cc1.

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

The InChIKey is ZBTRKXYOLXLHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O4/c1-33(2,3)44-32(43)39-29-7-5-4-6-28(29)38-30(41)24-10-8-23(9-11-24)21-40(19-16-22-14-17-36-18-15-22)31(42)37-25-12-13-26(34)27(35)20-25/h4-15,17-18,20H,16,19,21H2,1-3H3,(H,37,42)(H,38,41)(H,39,43).

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

tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(2-pyridin-4-ylethyl)amino]methyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 601.65 g/mol, XLogP of 7.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(2-pyridin-4-ylethyl)amino]methyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 58000985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).