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

C37H36FN3O4S — CID 121406747

IUPAC(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
SMILESCCCOc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)O)cc4)nc3)c(F)c2)cc1
InChIInChI=1S/C37H36FN3O4S/c1-5-18-45-28-13-10-24(11-14-28)26-12-15-29(30(38)20-26)27-21-39-34(40-22-27)25-8-6-23(7-9-25)19-31(36(43)44)41-35(42)32-16-17-33(46-32)37(2,3)4/h6-17,20-22,31H,5,18-19H2,1-4H3,(H,41,42)(H,43,44)/t31-/m0/s1
InChIKeyRONUKKTZXYTONI-HKBQPEDESA-N
MW637.78 g/mol
LogP8.19
Rot. Bonds11

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

(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid (PubChem CID 121406747) has the molecular formula C37H36FN3O4S and a molecular weight of 637.78 g/mol. Its IUPAC name is (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
PubChem CID121406747
Molecular FormulaC37H36FN3O4S
Molecular Weight637.78 g/mol
Exact Mass637.24
IUPAC Name(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
SMILESCCCOc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)O)cc4)nc3)c(F)c2)cc1
InChIInChI=1S/C37H36FN3O4S/c1-5-18-45-28-13-10-24(11-14-28)26-12-15-29(30(38)20-26)27-21-39-34(40-22-27)25-8-6-23(7-9-25)19-31(36(43)44)41-35(42)32-16-17-33(46-32)37(2,3)4/h6-17,20-22,31H,5,18-19H2,1-4H3,(H,41,42)(H,43,44)/t31-/m0/s1
InChIKeyRONUKKTZXYTONI-HKBQPEDESA-N
XLogP8.19
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid (CID 121406747) is (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid is CCCOc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)O)cc4)nc3)c(F)c2)cc1.
What is the InChIKey of (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid?
The InChIKey is RONUKKTZXYTONI-HKBQPEDESA-N. The full InChI is InChI=1S/C37H36FN3O4S/c1-5-18-45-28-13-10-24(11-14-28)26-12-15-29(30(38)20-26)27-21-39-34(40-22-27)25-8-6-23(7-9-25)19-31(36(43)44)41-35(42)32-16-17-33(46-32)37(2,3)4/h6-17,20-22,31H,5,18-19H2,1-4H3,(H,41,42)(H,43,44)/t31-/m0/s1.
What are the key properties of (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid?
(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid has a molecular weight of 637.78 g/mol, XLogP of 8.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-(4-propoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 121406747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).