tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C27H36N4O4S — CID 177181850

IUPACtert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)OC(C)(C)C)C2CCC2)cc1
InChIInChI=1S/C27H36N4O4S/c1-17-23(36-16-29-17)20-12-10-18(11-13-20)15-28-24(32)21-9-6-14-31(21)25(33)22(19-7-5-8-19)30-26(34)35-27(2,3)4/h10-13,16,19,21-22H,5-9,14-15H2,1-4H3,(H,28,32)(H,30,34)
InChIKeyBGCTWYJFXCBKEZ-UHFFFAOYSA-N
MW512.68 g/mol
LogP4.42
Rot. Bonds7

About tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 177181850) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID177181850
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
IUPAC Nametert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)OC(C)(C)C)C2CCC2)cc1
InChIInChI=1S/C27H36N4O4S/c1-17-23(36-16-29-17)20-12-10-18(11-13-20)15-28-24(32)21-9-6-14-31(21)25(33)22(19-7-5-8-19)30-26(34)35-27(2,3)4/h10-13,16,19,21-22H,5-9,14-15H2,1-4H3,(H,28,32)(H,30,34)
InChIKeyBGCTWYJFXCBKEZ-UHFFFAOYSA-N
XLogP4.42
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123579625
(2S)-1-(2-cyclopentylpropanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146358234
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 142390530
tert-butyl N-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142616493
1-(2,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 176987930
1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142385872
tert-butyl N-[2-[4-[[4-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]carbamate
CID 170976726
1-(2-aminoacetyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 177181720
1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane
CID 170703708
tert-butyl N-[2-[3-[3-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 170976437
tert-butyl N-[(2S)-1-[(2R,3R)-3-fluoro-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 134358907
1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167478574

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 177181850) is tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)OC(C)(C)C)C2CCC2)cc1.
What is the InChIKey of tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is BGCTWYJFXCBKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-17-23(36-16-29-17)20-12-10-18(11-13-20)15-28-24(32)21-9-6-14-31(21)25(33)22(19-7-5-8-19)30-26(34)35-27(2,3)4/h10-13,16,19,21-22H,5-9,14-15H2,1-4H3,(H,28,32)(H,30,34).
What are the key properties of tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 512.68 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 177181850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).