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

C30H44N6O4S — CID 58208150

IUPACtert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
SMILESCN1CCN(CCN(Cc2ccc(C(=O)Cc3cscc3NC(=O)OC(C)(C)C)nc2)C(=O)NC2CCCC2)CC1
InChIInChI=1S/C30H44N6O4S/c1-30(2,3)40-29(39)33-26-21-41-20-23(26)17-27(37)25-10-9-22(18-31-25)19-36(28(38)32-24-7-5-6-8-24)16-15-35-13-11-34(4)12-14-35/h9-10,18,20-21,24H,5-8,11-17,19H2,1-4H3,(H,32,38)(H,33,39)
InChIKeyPFFAIFBHAFMXSR-UHFFFAOYSA-N
MW584.79 g/mol
LogP4.62
Rot. Bonds10

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

tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate (PubChem CID 58208150) has the molecular formula C30H44N6O4S and a molecular weight of 584.79 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
PubChem CID58208150
Molecular FormulaC30H44N6O4S
Molecular Weight584.79 g/mol
Exact Mass584.31
IUPAC Nametert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
SMILESCN1CCN(CCN(Cc2ccc(C(=O)Cc3cscc3NC(=O)OC(C)(C)C)nc2)C(=O)NC2CCCC2)CC1
InChIInChI=1S/C30H44N6O4S/c1-30(2,3)40-29(39)33-26-21-41-20-23(26)17-27(37)25-10-9-22(18-31-25)19-36(28(38)32-24-7-5-6-8-24)16-15-35-13-11-34(4)12-14-35/h9-10,18,20-21,24H,5-8,11-17,19H2,1-4H3,(H,32,38)(H,33,39)
InChIKeyPFFAIFBHAFMXSR-UHFFFAOYSA-N
XLogP4.62
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.79
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate (CID 58208150) is tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate is CN1CCN(CCN(Cc2ccc(C(=O)Cc3cscc3NC(=O)OC(C)(C)C)nc2)C(=O)NC2CCCC2)CC1.
What is the InChIKey of tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?
The InChIKey is PFFAIFBHAFMXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O4S/c1-30(2,3)40-29(39)33-26-21-41-20-23(26)17-27(37)25-10-9-22(18-31-25)19-36(28(38)32-24-7-5-6-8-24)16-15-35-13-11-34(4)12-14-35/h9-10,18,20-21,24H,5-8,11-17,19H2,1-4H3,(H,32,38)(H,33,39).
What are the key properties of tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?
tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate has a molecular weight of 584.79 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate is sourced from PubChem (CID 58208150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).