(2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate

C46H46Br2N4O6S2 — CID 157426137

IUPAC(2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate
SMILESCCc1ccc(C(=O)C[C@@H](Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)O)s1.CCc1ccc(C(=O)C[C@@H](Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C25H27BrN2O3S.C21H19BrN2O3S/c1-5-20-10-11-22(32-20)21(29)13-18(24(30)31-25(2,3)4)12-16-6-8-17(9-7-16)23-27-14-19(26)15-28-23;1-2-17-7-8-19(28-17)18(25)10-15(21(26)27)9-13-3-5-14(6-4-13)20-23-11-16(22)12-24-20/h6-11,14-15,18H,5,12-13H2,1-4H3;3-8,11-12,15H,2,9-10H2,1H3,(H,26,27)/t18-;15-/m11/s1
InChIKeyBPZCKARTCWIPKF-GNPGSHRGSA-N
MW974.84 g/mol
LogP11.35
Rot. Bonds16

About (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate

(2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate (PubChem CID 157426137) has the molecular formula C46H46Br2N4O6S2 and a molecular weight of 974.84 g/mol. Its IUPAC name is (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate
PubChem CID157426137
Molecular FormulaC46H46Br2N4O6S2
Molecular Weight974.84 g/mol
Exact Mass972.12
IUPAC Name(2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate
SMILESCCc1ccc(C(=O)C[C@@H](Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)O)s1.CCc1ccc(C(=O)C[C@@H](Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C25H27BrN2O3S.C21H19BrN2O3S/c1-5-20-10-11-22(32-20)21(29)13-18(24(30)31-25(2,3)4)12-16-6-8-17(9-7-16)23-27-14-19(26)15-28-23;1-2-17-7-8-19(28-17)18(25)10-15(21(26)27)9-13-3-5-14(6-4-13)20-23-11-16(22)12-24-20/h6-11,14-15,18H,5,12-13H2,1-4H3;3-8,11-12,15H,2,9-10H2,1H3,(H,26,27)/t18-;15-/m11/s1
InChIKeyBPZCKARTCWIPKF-GNPGSHRGSA-N
XLogP11.35
TPSA149.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.84
LogP ≤ 511.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

1-[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-ethylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid
CID 118678963
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 147415421
(2R)-4-(5-tert-butyl-1H-pyrazol-3-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylfuran-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(5-ethylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propan-2-yl-1,2-oxazol-3-yl)butanoic acid
CID 161225139
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid
CID 153044487
tert-butyl 3-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-hydroxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]cyclobutane-1-carboxylate
CID 159729216
(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate
CID 158521466
(2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid
CID 152868963
(2R)-4-(5-tert-butyl-1,3-thiazol-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid
CID 157401255
2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid
CID 158454483
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 148796806
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 157348837
(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate
CID 158147249

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate (CID 157426137) is (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate is CCc1ccc(C(=O)C[C@@H](Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)O)s1.CCc1ccc(C(=O)C[C@@H](Cc2ccc(-c3ncc(Br)cn3)cc2)C(=O)OC(C)(C)C)s1.
What is the InChIKey of (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is BPZCKARTCWIPKF-GNPGSHRGSA-N. The full InChI is InChI=1S/C25H27BrN2O3S.C21H19BrN2O3S/c1-5-20-10-11-22(32-20)21(29)13-18(24(30)31-25(2,3)4)12-16-6-8-17(9-7-16)23-27-14-19(26)15-28-23;1-2-17-7-8-19(28-17)18(25)10-15(21(26)27)9-13-3-5-14(6-4-13)20-23-11-16(22)12-24-20/h6-11,14-15,18H,5,12-13H2,1-4H3;3-8,11-12,15H,2,9-10H2,1H3,(H,26,27)/t18-;15-/m11/s1.
What are the key properties of (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate?
(2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 974.84 g/mol, XLogP of 11.35, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid;tert-butyl (2R)-2-[[4-(5-bromopyrimidin-2-yl)phenyl]methyl]-4-(5-ethylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 157426137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).