tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C31H39N7O5 — CID 59224861

About tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 59224861) has the molecular formula C31H39N7O5 and a molecular weight of 589.70 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 59224861
• Molecular Formula: C31H39N7O5
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.30
• IUPAC Name: tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)Nc2ccncc2)cn1
• InChI: InChI=1S/C31H39N7O5/c1-31(2,3)43-30(41)36-26-8-5-4-7-25(26)35-28(39)27-10-9-23(21-33-27)22-38(16-6-15-37-17-19-42-20-18-37)29(40)34-24-11-13-32-14-12-24/h4-5,7-14,21H,6,15-20,22H2,1-3H3,(H,35,39)(H,36,41)(H,32,34,40)
• InChIKey: WUBCLTAHOXQGNK-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 59224861) is tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)Nc2ccncc2)cn1.

What is the InChIKey of tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is WUBCLTAHOXQGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O5/c1-31(2,3)43-30(41)36-26-8-5-4-7-25(26)35-28(39)27-10-9-23(21-33-27)22-38(16-6-15-37-17-19-42-20-18-37)29(40)34-24-11-13-32-14-12-24/h4-5,7-14,21H,6,15-20,22H2,1-3H3,(H,35,39)(H,36,41)(H,32,34,40).

What are the key properties of tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 589.70 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 59224861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).