tert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate

C26H28N6O6S2 — CID 156820164

IUPACtert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)c2)n1
InChIInChI=1S/C26H28N6O6S2/c1-26(2,3)38-23(34)15-31-10-9-20(30-31)17-6-5-7-18(12-17)21-16-39-25(28-21)29-22(33)13-27-24(35)19-8-11-32(14-19)40(4,36)37/h5-12,14,16H,13,15H2,1-4H3,(H,27,35)(H,28,29,33)
InChIKeyMPAMSHCCQVEWMY-UHFFFAOYSA-N
MW584.68 g/mol
LogP2.99
Rot. Bonds9

About tert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate

tert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate (PubChem CID 156820164) has the molecular formula C26H28N6O6S2 and a molecular weight of 584.68 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate
PubChem CID156820164
Molecular FormulaC26H28N6O6S2
Molecular Weight584.68 g/mol
Exact Mass584.15
IUPAC Nametert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)c2)n1
InChIInChI=1S/C26H28N6O6S2/c1-26(2,3)38-23(34)15-31-10-9-20(30-31)17-6-5-7-18(12-17)21-16-39-25(28-21)29-22(33)13-27-24(35)19-8-11-32(14-19)40(4,36)37/h5-12,14,16H,13,15H2,1-4H3,(H,27,35)(H,28,29,33)
InChIKeyMPAMSHCCQVEWMY-UHFFFAOYSA-N
XLogP2.99
TPSA154.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154669340
1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154668020
N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154669859
N-[2-[[4-[3-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 175192415
1-(1-hydroxy-2-methylpropan-2-yl)-N-[2-[[4-[3-(1-methylpyrazol-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 154667728
[(3R,4R)-3-methyl-1-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]piperidin-4-yl] acetate
CID 155026555
N-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154667879
1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 154668412
N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037029
N-[2-[[4-[3-(3-chloro-6-methyl-2-pyridinyl)-4-methylphenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154668150
N-[2-[[4-[6-(2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 155026564
N-[2-[[4-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 155037565

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate (CID 156820164) is tert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1ccc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)c2)n1.
What is the InChIKey of tert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate?
The InChIKey is MPAMSHCCQVEWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O6S2/c1-26(2,3)38-23(34)15-31-10-9-20(30-31)17-6-5-7-18(12-17)21-16-39-25(28-21)29-22(33)13-27-24(35)19-8-11-32(14-19)40(4,36)37/h5-12,14,16H,13,15H2,1-4H3,(H,27,35)(H,28,29,33).
What are the key properties of tert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate?
tert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate has a molecular weight of 584.68 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[3-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 156820164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).