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

C29H42N6O5 — CID 59224937

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

tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(propylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 59224937) has the molecular formula C29H42N6O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(propylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(propylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 59224937
• Molecular Formula: C29H42N6O5
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.32
• IUPAC Name: tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(propylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CCCNC(=O)N(CCCN1CCOCC1)Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1
• InChI: InChI=1S/C29H42N6O5/c1-5-13-30-27(37)35(15-8-14-34-16-18-39-19-17-34)21-22-11-12-25(31-20-22)26(36)32-23-9-6-7-10-24(23)33-28(38)40-29(2,3)4/h6-7,9-12,20H,5,8,13-19,21H2,1-4H3,(H,30,37)(H,32,36)(H,33,38)
• InChIKey: IBNMQGKVUWMYCN-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	4.32
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-morpholin-4-ylpropyl(propylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(propylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 59224937) is tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(propylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(propylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CCCNC(=O)N(CCCN1CCOCC1)Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1.

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

The InChIKey is IBNMQGKVUWMYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O5/c1-5-13-30-27(37)35(15-8-14-34-16-18-39-19-17-34)21-22-11-12-25(31-20-22)26(36)32-23-9-6-7-10-24(23)33-28(38)40-29(2,3)4/h6-7,9-12,20H,5,8,13-19,21H2,1-4H3,(H,30,37)(H,32,36)(H,33,38).

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

tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(propylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 554.69 g/mol, XLogP of 4.32, 11 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-morpholin-4-ylpropyl(propylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 59224937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).