2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid

C39H37F3N4O6S — CID 123943188

IUPAC2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc(OCC(F)(F)F)cc4)cn3)cc2)C(=O)NC(C(=O)O)C(O)c2ccccc2)s1
InChIInChI=1S/C39H37F3N4O6S/c1-38(2,3)31-18-17-30(53-31)36(49)45-29(35(48)46-32(37(50)51)33(47)25-7-5-4-6-8-25)19-23-9-11-26(12-10-23)34-43-20-27(21-44-34)24-13-15-28(16-14-24)52-22-39(40,41)42/h4-18,20-21,29,32-33,47H,19,22H2,1-3H3,(H,45,49)(H,46,48)(H,50,51)
InChIKeyCWZYOCARNGBOQA-UHFFFAOYSA-N
MW746.81 g/mol
LogP6.75
Rot. Bonds13

About 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid (PubChem CID 123943188) has the molecular formula C39H37F3N4O6S and a molecular weight of 746.81 g/mol. Its IUPAC name is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
PubChem CID123943188
Molecular FormulaC39H37F3N4O6S
Molecular Weight746.81 g/mol
Exact Mass746.24
IUPAC Name2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc(OCC(F)(F)F)cc4)cn3)cc2)C(=O)NC(C(=O)O)C(O)c2ccccc2)s1
InChIInChI=1S/C39H37F3N4O6S/c1-38(2,3)31-18-17-30(53-31)36(49)45-29(35(48)46-32(37(50)51)33(47)25-7-5-4-6-8-25)19-23-9-11-26(12-10-23)34-43-20-27(21-44-34)24-13-15-28(16-14-24)52-22-39(40,41)42/h4-18,20-21,29,32-33,47H,19,22H2,1-3H3,(H,45,49)(H,46,48)(H,50,51)
InChIKeyCWZYOCARNGBOQA-UHFFFAOYSA-N
XLogP6.75
TPSA150.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.81
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid (CID 123943188) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid is CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc(OCC(F)(F)F)cc4)cn3)cc2)C(=O)NC(C(=O)O)C(O)c2ccccc2)s1.
What is the InChIKey of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid?
The InChIKey is CWZYOCARNGBOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F3N4O6S/c1-38(2,3)31-18-17-30(53-31)36(49)45-29(35(48)46-32(37(50)51)33(47)25-7-5-4-6-8-25)19-23-9-11-26(12-10-23)34-43-20-27(21-44-34)24-13-15-28(16-14-24)52-22-39(40,41)42/h4-18,20-21,29,32-33,47H,19,22H2,1-3H3,(H,45,49)(H,46,48)(H,50,51).
What are the key properties of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid?
2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid has a molecular weight of 746.81 g/mol, XLogP of 6.75, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid is sourced from PubChem (CID 123943188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).