tert-butyl N-[4-[[5-[[2-phenylethylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate

C31H40N6O4S — CID 67054131

About tert-butyl N-[4-[[5-[[2-phenylethylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate

tert-butyl N-[4-[[5-[[2-phenylethylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate (PubChem CID 67054131) has the molecular formula C31H40N6O4S and a molecular weight of 592.77 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[[2-phenylethylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5-[[2-phenylethylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
• PubChem CID: 67054131
• Molecular Formula: C31H40N6O4S
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.28
• IUPAC Name: tert-butyl N-[4-[[5-[[2-phenylethylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cscc1NC(=O)c1ccc(CN(CCN2CCCC2)C(=O)NCCc2ccccc2)cn1
• InChI: InChI=1S/C31H40N6O4S/c1-31(2,3)41-30(40)35-27-22-42-21-26(27)34-28(38)25-12-11-24(19-33-25)20-37(18-17-36-15-7-8-16-36)29(39)32-14-13-23-9-5-4-6-10-23/h4-6,9-12,19,21-22H,7-8,13-18,20H2,1-3H3,(H,32,39)(H,34,38)(H,35,40)
• InChIKey: DYDGJQGEFMUXGN-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[[2-phenylethylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[5-[[2-phenylethylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate (CID 67054131) is tert-butyl N-[4-[[5-[[2-phenylethylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[5-[[2-phenylethylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[5-[[2-phenylethylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate is CC(C)(C)OC(=O)Nc1cscc1NC(=O)c1ccc(CN(CCN2CCCC2)C(=O)NCCc2ccccc2)cn1.

What is the InChIKey of tert-butyl N-[4-[[5-[[2-phenylethylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

The InChIKey is DYDGJQGEFMUXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O4S/c1-31(2,3)41-30(40)35-27-22-42-21-26(27)34-28(38)25-12-11-24(19-33-25)20-37(18-17-36-15-7-8-16-36)29(39)32-14-13-23-9-5-4-6-10-23/h4-6,9-12,19,21-22H,7-8,13-18,20H2,1-3H3,(H,32,39)(H,34,38)(H,35,40).

What are the key properties of tert-butyl N-[4-[[5-[[2-phenylethylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?

tert-butyl N-[4-[[5-[[2-phenylethylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate has a molecular weight of 592.77 g/mol, XLogP of 5.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5-[[2-phenylethylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate is sourced from PubChem (CID 67054131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).