2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

C38H37FN4O5S — CID 123308279

IUPAC2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(-c2ncc(-c3ccc(OCc4ccccc4)c(F)c3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O
InChIInChI=1S/C38H37FN4O5S/c1-23(37(46)47)42-35(44)30(43-36(45)32-16-17-33(49-32)38(2,3)4)18-24-10-12-26(13-11-24)34-40-20-28(21-41-34)27-14-15-31(29(39)19-27)48-22-25-8-6-5-7-9-25/h5-17,19-21,23,30H,18,22H2,1-4H3,(H,42,44)(H,43,45)(H,46,47)
InChIKeyCAWVBQSULWRYSV-UHFFFAOYSA-N
MW680.80 g/mol
LogP6.82
Rot. Bonds12

About 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 123308279) has the molecular formula C38H37FN4O5S and a molecular weight of 680.80 g/mol. Its IUPAC name is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
PubChem CID123308279
Molecular FormulaC38H37FN4O5S
Molecular Weight680.80 g/mol
Exact Mass680.25
IUPAC Name2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(-c2ncc(-c3ccc(OCc4ccccc4)c(F)c3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O
InChIInChI=1S/C38H37FN4O5S/c1-23(37(46)47)42-35(44)30(43-36(45)32-16-17-33(49-32)38(2,3)4)18-24-10-12-26(13-11-24)34-40-20-28(21-41-34)27-14-15-31(29(39)19-27)48-22-25-8-6-5-7-9-25/h5-17,19-21,23,30H,18,22H2,1-4H3,(H,42,44)(H,43,45)(H,46,47)
InChIKeyCAWVBQSULWRYSV-UHFFFAOYSA-N
XLogP6.82
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.80
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 123308279) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccc(-c2ncc(-c3ccc(OCc4ccccc4)c(F)c3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O.
What is the InChIKey of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?
The InChIKey is CAWVBQSULWRYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN4O5S/c1-23(37(46)47)42-35(44)30(43-36(45)32-16-17-33(49-32)38(2,3)4)18-24-10-12-26(13-11-24)34-40-20-28(21-41-34)27-14-15-31(29(39)19-27)48-22-25-8-6-5-7-9-25/h5-17,19-21,23,30H,18,22H2,1-4H3,(H,42,44)(H,43,45)(H,46,47).
What are the key properties of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?
2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 680.80 g/mol, XLogP of 6.82, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 123308279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).