tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate

C36H49N5O6S — CID 166535802

IUPACtert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate
SMILESCc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(OCC3CCN(C(=O)OC(C)(C)C)CC3)no2)C(C)C)cc1
InChIInChI=1S/C36H49N5O6S/c1-22(2)31(29-19-30(39-47-29)45-20-25-14-17-40(18-15-25)35(44)46-36(5,6)7)34(43)41-16-8-9-28(41)33(42)38-23(3)26-10-12-27(13-11-26)32-24(4)37-21-48-32/h10-13,19,21-23,25,28,31H,8-9,14-18,20H2,1-7H3,(H,38,42)
InChIKeyMCQAMLKVBFGHEX-UHFFFAOYSA-N
MW679.88 g/mol
LogP6.74
Rot. Bonds10

About tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 166535802) has the molecular formula C36H49N5O6S and a molecular weight of 679.88 g/mol. Its IUPAC name is tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID166535802
Molecular FormulaC36H49N5O6S
Molecular Weight679.88 g/mol
Exact Mass679.34
IUPAC Nametert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate
SMILESCc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(OCC3CCN(C(=O)OC(C)(C)C)CC3)no2)C(C)C)cc1
InChIInChI=1S/C36H49N5O6S/c1-22(2)31(29-19-30(39-47-29)45-20-25-14-17-40(18-15-25)35(44)46-36(5,6)7)34(43)41-16-8-9-28(41)33(42)38-23(3)26-10-12-27(13-11-26)32-24(4)37-21-48-32/h10-13,19,21-23,25,28,31H,8-9,14-18,20H2,1-7H3,(H,38,42)
InChIKeyMCQAMLKVBFGHEX-UHFFFAOYSA-N
XLogP6.74
TPSA127.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.88
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[5-[3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate
CID 167303046
tert-butyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
CID 139577248
(1-methylpyrrolidin-2-yl)methyl 3-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate
CID 169000522
tert-butyl 4-[[4-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 170050770
tert-butyl 4-[[4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 169000585
tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate
CID 176799936
tert-butyl 4-[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]oxypiperidine-1-carboxylate
CID 169000708
(2R,4R)-1-[(2R)-2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 174167058
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166996489
tert-butyl N-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate;ethane
CID 170976157
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propoxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 176650128
tert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide
CID 160961382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate (CID 166535802) is tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(OCC3CCN(C(=O)OC(C)(C)C)CC3)no2)C(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is MCQAMLKVBFGHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O6S/c1-22(2)31(29-19-30(39-47-29)45-20-25-14-17-40(18-15-25)35(44)46-36(5,6)7)34(43)41-16-8-9-28(41)33(42)38-23(3)26-10-12-27(13-11-26)32-24(4)37-21-48-32/h10-13,19,21-23,25,28,31H,8-9,14-18,20H2,1-7H3,(H,38,42).
What are the key properties of tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 679.88 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166535802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).