tert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate

C40H55N7O5S — CID 145262010

IUPACtert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate
SMILESC=C(NC(C)c1ccc(-c2scnc2C)cc1)C1CCCN1C(=O)C(NC(=O)COc1ccnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1)C(C)(C)C
InChIInChI=1S/C40H55N7O5S/c1-26(29-12-14-30(15-13-29)35-28(3)42-25-53-35)43-27(2)32-11-10-18-47(32)37(49)36(39(4,5)6)44-34(48)24-51-31-16-17-41-33(23-31)45-19-21-46(22-20-45)38(50)52-40(7,8)9/h12-17,23,25-26,32,36,43H,2,10-11,18-22,24H2,1,3-9H3,(H,44,48)
InChIKeyCBIBFBJTQFMRSC-UHFFFAOYSA-N
MW745.99 g/mol
LogP6.34
Rot. Bonds11

About tert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 145262010) has the molecular formula C40H55N7O5S and a molecular weight of 745.99 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID145262010
Molecular FormulaC40H55N7O5S
Molecular Weight745.99 g/mol
Exact Mass745.40
IUPAC Nametert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate
SMILESC=C(NC(C)c1ccc(-c2scnc2C)cc1)C1CCCN1C(=O)C(NC(=O)COc1ccnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1)C(C)(C)C
InChIInChI=1S/C40H55N7O5S/c1-26(29-12-14-30(15-13-29)35-28(3)42-25-53-35)43-27(2)32-11-10-18-47(32)37(49)36(39(4,5)6)44-34(48)24-51-31-16-17-41-33(23-31)45-19-21-46(22-20-45)38(50)52-40(7,8)9/h12-17,23,25-26,32,36,43H,2,10-11,18-22,24H2,1,3-9H3,(H,44,48)
InChIKeyCBIBFBJTQFMRSC-UHFFFAOYSA-N
XLogP6.34
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.99
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate
CID 126619747
methyl 6-[4-[2-[2-[[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 132128924
methyl 6-[(3S,5R)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate
CID 132130754
methyl 6-[4-[2-[2-[[3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 132130858
methyl 6-[(2R,6S)-4-[2-[2-[[(2S)-3,3-dimethyl-1-[2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carboxylate
CID 146398258
(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155583544
tert-butyl (2S)-4-methyl-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate
CID 155589615
tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate
CID 155589635
(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]propanamide
CID 155589656
(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
CID 155589722
tert-butyl (2S)-2-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]piperazine-1-carboxylate
CID 155589746
tert-butyl (3S)-3-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylcarbamoyl]morpholine-4-carboxylate
CID 155589782

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate (CID 145262010) is tert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate is C=C(NC(C)c1ccc(-c2scnc2C)cc1)C1CCCN1C(=O)C(NC(=O)COc1ccnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1)C(C)(C)C.
What is the InChIKey of tert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is CBIBFBJTQFMRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N7O5S/c1-26(29-12-14-30(15-13-29)35-28(3)42-25-53-35)43-27(2)32-11-10-18-47(32)37(49)36(39(4,5)6)44-34(48)24-51-31-16-17-41-33(23-31)45-19-21-46(22-20-45)38(50)52-40(7,8)9/h12-17,23,25-26,32,36,43H,2,10-11,18-22,24H2,1,3-9H3,(H,44,48).
What are the key properties of tert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 745.99 g/mol, XLogP of 6.34, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[[3,3-dimethyl-1-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 145262010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).