tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate

C39H42N6O8S2 — CID 58091025

IUPACtert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
SMILESCc1ccc(OC(=O)Cn2c(=O)n(-c3ccc(C[C@H](NC(=O)[C@H]4N(S(=O)(=O)c5cccnc5)CSC4(C)C)C(=O)OC(C)(C)C)cc3)c3ncccc32)cc1
InChIInChI=1S/C39H42N6O8S2/c1-25-11-17-28(18-12-25)52-32(46)23-43-31-10-8-20-41-34(31)45(37(43)49)27-15-13-26(14-16-27)21-30(36(48)53-38(2,3)4)42-35(47)33-39(5,6)54-24-44(33)55(50,51)29-9-7-19-40-22-29/h7-20,22,30,33H,21,23-24H2,1-6H3,(H,42,47)/t30-,33+/m0/s1
InChIKeyLXBUCTMLDWXXCE-BZKUTMRRSA-N
MW786.93 g/mol
LogP4.41
Rot. Bonds11

About tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate

tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate (PubChem CID 58091025) has the molecular formula C39H42N6O8S2 and a molecular weight of 786.93 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
PubChem CID58091025
Molecular FormulaC39H42N6O8S2
Molecular Weight786.93 g/mol
Exact Mass786.25
IUPAC Nametert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
SMILESCc1ccc(OC(=O)Cn2c(=O)n(-c3ccc(C[C@H](NC(=O)[C@H]4N(S(=O)(=O)c5cccnc5)CSC4(C)C)C(=O)OC(C)(C)C)cc3)c3ncccc32)cc1
InChIInChI=1S/C39H42N6O8S2/c1-25-11-17-28(18-12-25)52-32(46)23-43-31-10-8-20-41-34(31)45(37(43)49)27-15-13-26(14-16-27)21-30(36(48)53-38(2,3)4)42-35(47)33-39(5,6)54-24-44(33)55(50,51)29-9-7-19-40-22-29/h7-20,22,30,33H,21,23-24H2,1-6H3,(H,42,47)/t30-,33+/m0/s1
InChIKeyLXBUCTMLDWXXCE-BZKUTMRRSA-N
XLogP4.41
TPSA171.79 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.93
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate (CID 58091025) is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate is Cc1ccc(OC(=O)Cn2c(=O)n(-c3ccc(C[C@H](NC(=O)[C@H]4N(S(=O)(=O)c5cccnc5)CSC4(C)C)C(=O)OC(C)(C)C)cc3)c3ncccc32)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?
The InChIKey is LXBUCTMLDWXXCE-BZKUTMRRSA-N. The full InChI is InChI=1S/C39H42N6O8S2/c1-25-11-17-28(18-12-25)52-32(46)23-43-31-10-8-20-41-34(31)45(37(43)49)27-15-13-26(14-16-27)21-30(36(48)53-38(2,3)4)42-35(47)33-39(5,6)54-24-44(33)55(50,51)29-9-7-19-40-22-29/h7-20,22,30,33H,21,23-24H2,1-6H3,(H,42,47)/t30-,33+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?
tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate has a molecular weight of 786.93 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-(4-methylphenoxy)-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate is sourced from PubChem (CID 58091025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).