tert-butyl N-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate

C30H44N6O5S — CID 67054334

About tert-butyl N-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate

tert-butyl N-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate (PubChem CID 67054334) has the molecular formula C30H44N6O5S and a molecular weight of 600.79 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
• PubChem CID: 67054334
• Molecular Formula: C30H44N6O5S
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.31
• IUPAC Name: tert-butyl N-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cscc1NC(=O)c1ccc(CN(CCCCN2CCOCC2)C(=O)NC2CCCC2)cn1
• InChI: InChI=1S/C30H44N6O5S/c1-30(2,3)41-29(39)34-26-21-42-20-25(26)33-27(37)24-11-10-22(18-31-24)19-36(28(38)32-23-8-4-5-9-23)13-7-6-12-35-14-16-40-17-15-35/h10-11,18,20-21,23H,4-9,12-17,19H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)
• InChIKey: DYTBAYMTFDICML-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate (CID 67054334) is tert-butyl N-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate is CC(C)(C)OC(=O)Nc1cscc1NC(=O)c1ccc(CN(CCCCN2CCOCC2)C(=O)NC2CCCC2)cn1.

What is the InChIKey of tert-butyl N-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The InChIKey is DYTBAYMTFDICML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O5S/c1-30(2,3)41-29(39)34-26-21-42-20-25(26)33-27(37)24-11-10-22(18-31-24)19-36(28(38)32-23-8-4-5-9-23)13-7-6-12-35-14-16-40-17-15-35/h10-11,18,20-21,23H,4-9,12-17,19H2,1-3H3,(H,32,38)(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

tert-butyl N-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate has a molecular weight of 600.79 g/mol, XLogP of 5.31, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate is sourced from PubChem (CID 67054334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).