tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C28H35N7O4 — CID 59225000

About tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 59225000) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 59225000
• Molecular Formula: C28H35N7O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.28
• IUPAC Name: tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CN(C)CCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C28H35N7O4/c1-28(2,3)39-27(38)33-23-11-7-6-10-22(23)32-25(36)24-13-12-20(17-30-24)19-35(16-15-34(4)5)26(37)31-21-9-8-14-29-18-21/h6-14,17-18H,15-16,19H2,1-5H3,(H,31,37)(H,32,36)(H,33,38)
• InChIKey: SCSKEEPOFFDCGL-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 59225000) is tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CN(C)CCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1)C(=O)Nc1cccnc1.

What is the InChIKey of tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is SCSKEEPOFFDCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-28(2,3)39-27(38)33-23-11-7-6-10-22(23)32-25(36)24-13-12-20(17-30-24)19-35(16-15-34(4)5)26(37)31-21-9-8-14-29-18-21/h6-14,17-18H,15-16,19H2,1-5H3,(H,31,37)(H,32,36)(H,33,38).

What are the key properties of tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 533.63 g/mol, XLogP of 4.67, 9 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-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 59225000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).