tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C30H43N7O5 — CID 59225143

About tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 59225143) has the molecular formula C30H43N7O5 and a molecular weight of 581.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 59225143
• Molecular Formula: C30H43N7O5
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.33
• IUPAC Name: tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)NN2CCCC2)cn1
• InChI: InChI=1S/C30H43N7O5/c1-30(2,3)42-29(40)33-25-10-5-4-9-24(25)32-27(38)26-12-11-23(21-31-26)22-36(28(39)34-37-15-6-7-16-37)14-8-13-35-17-19-41-20-18-35/h4-5,9-12,21H,6-8,13-20,22H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)
• InChIKey: RLRVRERLPWYJJF-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	3.93
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(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 59225143) is tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)NN2CCCC2)cn1.

What is the InChIKey of tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is RLRVRERLPWYJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O5/c1-30(2,3)42-29(40)33-25-10-5-4-9-24(25)32-27(38)26-12-11-23(21-31-26)22-36(28(39)34-37-15-6-7-16-37)14-8-13-35-17-19-41-20-18-35/h4-5,9-12,21H,6-8,13-20,22H2,1-3H3,(H,32,38)(H,33,40)(H,34,39).

What are the key properties of tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 581.72 g/mol, XLogP of 3.93, 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(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 59225143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).