tert-butyl N-[2-[[5-[[3-(4-methylpiperazin-1-yl)propyl-(2-phenylethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C35H47N7O4 — CID 59225016

About tert-butyl N-[2-[[5-[[3-(4-methylpiperazin-1-yl)propyl-(2-phenylethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[3-(4-methylpiperazin-1-yl)propyl-(2-phenylethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 59225016) has the molecular formula C35H47N7O4 and a molecular weight of 629.81 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[3-(4-methylpiperazin-1-yl)propyl-(2-phenylethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[3-(4-methylpiperazin-1-yl)propyl-(2-phenylethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 59225016
• Molecular Formula: C35H47N7O4
• Molecular Weight: 629.81 g/mol
• Exact Mass: 629.37
• IUPAC Name: tert-butyl N-[2-[[5-[[3-(4-methylpiperazin-1-yl)propyl-(2-phenylethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CN1CCN(CCCN(Cc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)nc2)C(=O)NCCc2ccccc2)CC1
• InChI: InChI=1S/C35H47N7O4/c1-35(2,3)46-34(45)39-30-14-9-8-13-29(30)38-32(43)31-16-15-28(25-37-31)26-42(20-10-19-41-23-21-40(4)22-24-41)33(44)36-18-17-27-11-6-5-7-12-27/h5-9,11-16,25H,10,17-24,26H2,1-4H3,(H,36,44)(H,38,43)(H,39,45)
• InChIKey: VDVRCRPEDRJRBK-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.81
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[3-(4-methylpiperazin-1-yl)propyl-(2-phenylethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[[3-(4-methylpiperazin-1-yl)propyl-(2-phenylethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 59225016) is tert-butyl N-[2-[[5-[[3-(4-methylpiperazin-1-yl)propyl-(2-phenylethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[[3-(4-methylpiperazin-1-yl)propyl-(2-phenylethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[[3-(4-methylpiperazin-1-yl)propyl-(2-phenylethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CN1CCN(CCCN(Cc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)nc2)C(=O)NCCc2ccccc2)CC1.

What is the InChIKey of tert-butyl N-[2-[[5-[[3-(4-methylpiperazin-1-yl)propyl-(2-phenylethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is VDVRCRPEDRJRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O4/c1-35(2,3)46-34(45)39-30-14-9-8-13-29(30)38-32(43)31-16-15-28(25-37-31)26-42(20-10-19-41-23-21-40(4)22-24-41)33(44)36-18-17-27-11-6-5-7-12-27/h5-9,11-16,25H,10,17-24,26H2,1-4H3,(H,36,44)(H,38,43)(H,39,45).

What are the key properties of tert-butyl N-[2-[[5-[[3-(4-methylpiperazin-1-yl)propyl-(2-phenylethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[[3-(4-methylpiperazin-1-yl)propyl-(2-phenylethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 629.81 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[[3-(4-methylpiperazin-1-yl)propyl-(2-phenylethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 59225016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).