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

C38H35F3N4O6S — CID 123865087

IUPAC2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)C(=O)NC(C(=O)O)C(O)c2ccccc2)s1
InChIInChI=1S/C38H35F3N4O6S/c1-37(2,3)30-18-17-29(52-30)35(48)44-28(34(47)45-31(36(49)50)32(46)24-7-5-4-6-8-24)19-22-9-11-25(12-10-22)33-42-20-26(21-43-33)23-13-15-27(16-14-23)51-38(39,40)41/h4-18,20-21,28,31-32,46H,19H2,1-3H3,(H,44,48)(H,45,47)(H,49,50)
InChIKeyCCVWGYNBYAXHDT-UHFFFAOYSA-N
MW732.78 g/mol
LogP6.71
Rot. Bonds12

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

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid (PubChem CID 123865087) has the molecular formula C38H35F3N4O6S and a molecular weight of 732.78 g/mol. Its IUPAC name is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
PubChem CID123865087
Molecular FormulaC38H35F3N4O6S
Molecular Weight732.78 g/mol
Exact Mass732.22
IUPAC Name2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)C(=O)NC(C(=O)O)C(O)c2ccccc2)s1
InChIInChI=1S/C38H35F3N4O6S/c1-37(2,3)30-18-17-29(52-30)35(48)44-28(34(47)45-31(36(49)50)32(46)24-7-5-4-6-8-24)19-22-9-11-25(12-10-22)33-42-20-26(21-43-33)23-13-15-27(16-14-23)51-38(39,40)41/h4-18,20-21,28,31-32,46H,19H2,1-3H3,(H,44,48)(H,45,47)(H,49,50)
InChIKeyCCVWGYNBYAXHDT-UHFFFAOYSA-N
XLogP6.71
TPSA150.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.78
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid (CID 123865087) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid is CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc(OC(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-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid?
The InChIKey is CCVWGYNBYAXHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N4O6S/c1-37(2,3)30-18-17-29(52-30)35(48)44-28(34(47)45-31(36(49)50)32(46)24-7-5-4-6-8-24)19-22-9-11-25(12-10-22)33-42-20-26(21-43-33)23-13-15-27(16-14-23)51-38(39,40)41/h4-18,20-21,28,31-32,46H,19H2,1-3H3,(H,44,48)(H,45,47)(H,49,50).
What are the key properties of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid?
2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid has a molecular weight of 732.78 g/mol, XLogP of 6.71, 12 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-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-phenylpropanoic acid is sourced from PubChem (CID 123865087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).