tert-butyl N-[2-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C32H46N6O5 — CID 59224985

About tert-butyl N-[2-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 59224985) has the molecular formula C32H46N6O5 and a molecular weight of 594.76 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 59224985
• Molecular Formula: C32H46N6O5
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.35
• IUPAC Name: tert-butyl N-[2-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CCCCN2CCOCC2)C(=O)NC2CCCC2)cn1
• InChI: InChI=1S/C32H46N6O5/c1-32(2,3)43-31(41)36-27-13-7-6-12-26(27)35-29(39)28-15-14-24(22-33-28)23-38(30(40)34-25-10-4-5-11-25)17-9-8-16-37-18-20-42-21-19-37/h6-7,12-15,22,25H,4-5,8-11,16-21,23H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)
• InChIKey: UNJSUTBOPYLVOO-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 59224985) is tert-butyl N-[2-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CCCCN2CCOCC2)C(=O)NC2CCCC2)cn1.

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

The InChIKey is UNJSUTBOPYLVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O5/c1-32(2,3)43-31(41)36-27-13-7-6-12-26(27)35-29(39)28-15-14-24(22-33-28)23-38(30(40)34-25-10-4-5-11-25)17-9-8-16-37-18-20-42-21-19-37/h6-7,12-15,22,25H,4-5,8-11,16-21,23H2,1-3H3,(H,34,40)(H,35,39)(H,36,41).

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

tert-butyl N-[2-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 594.76 g/mol, XLogP of 5.25, 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-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 59224985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).