tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate

C29H41N5O4S — CID 58208202

IUPACtert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cscc1CC(=O)c1ccc(CN(CCN2CCCC2)C(=O)NC2CCCC2)cn1
InChIInChI=1S/C29H41N5O4S/c1-29(2,3)38-28(37)32-25-20-39-19-22(25)16-26(35)24-11-10-21(17-30-24)18-34(15-14-33-12-6-7-13-33)27(36)31-23-8-4-5-9-23/h10-11,17,19-20,23H,4-9,12-16,18H2,1-3H3,(H,31,36)(H,32,37)
InChIKeyZALOPWAYKOGKKT-UHFFFAOYSA-N
MW555.75 g/mol
LogP5.47
Rot. Bonds10

About tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate

tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate (PubChem CID 58208202) has the molecular formula C29H41N5O4S and a molecular weight of 555.75 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
PubChem CID58208202
Molecular FormulaC29H41N5O4S
Molecular Weight555.75 g/mol
Exact Mass555.29
IUPAC Nametert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cscc1CC(=O)c1ccc(CN(CCN2CCCC2)C(=O)NC2CCCC2)cn1
InChIInChI=1S/C29H41N5O4S/c1-29(2,3)38-28(37)32-25-20-39-19-22(25)16-26(35)24-11-10-21(17-30-24)18-34(15-14-33-12-6-7-13-33)27(36)31-23-8-4-5-9-23/h10-11,17,19-20,23H,4-9,12-16,18H2,1-3H3,(H,31,36)(H,32,37)
InChIKeyZALOPWAYKOGKKT-UHFFFAOYSA-N
XLogP5.47
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.75
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate (CID 58208202) is tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate is CC(C)(C)OC(=O)Nc1cscc1CC(=O)c1ccc(CN(CCN2CCCC2)C(=O)NC2CCCC2)cn1.
What is the InChIKey of tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?
The InChIKey is ZALOPWAYKOGKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O4S/c1-29(2,3)38-28(37)32-25-20-39-19-22(25)16-26(35)24-11-10-21(17-30-24)18-34(15-14-33-12-6-7-13-33)27(36)31-23-8-4-5-9-23/h10-11,17,19-20,23H,4-9,12-16,18H2,1-3H3,(H,31,36)(H,32,37).
What are the key properties of tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?
tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate has a molecular weight of 555.75 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate is sourced from PubChem (CID 58208202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).