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

C38H36FN5O5S — CID 123169133

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

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-[(3-fluorophenyl)carbamoyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 123169133) has the molecular formula C38H36FN5O5S and a molecular weight of 693.80 g/mol. Its IUPAC name is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-[(3-fluorophenyl)carbamoyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-[(3-fluorophenyl)carbamoyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• PubChem CID: 123169133
• Molecular Formula: C38H36FN5O5S
• Molecular Weight: 693.80 g/mol
• Exact Mass: 693.24
• IUPAC Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-[(3-fluorophenyl)carbamoyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(Cc1ccc(-c2ncc(-c3cccc(C(=O)Nc4cccc(F)c4)c3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O
• InChI: InChI=1S/C38H36FN5O5S/c1-22(37(48)49)42-35(46)30(44-36(47)31-15-16-32(50-31)38(2,3)4)17-23-11-13-24(14-12-23)33-40-20-27(21-41-33)25-7-5-8-26(18-25)34(45)43-29-10-6-9-28(39)19-29/h5-16,18-22,30H,17H2,1-4H3,(H,42,46)(H,43,45)(H,44,47)(H,48,49)
• InChIKey: CQKBEWMQJSWHIK-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 150.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.80
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-[(3-fluorophenyl)carbamoyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-[(3-fluorophenyl)carbamoyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 123169133) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-[(3-fluorophenyl)carbamoyl]phenyl]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-[(3-fluorophenyl)carbamoyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-[(3-fluorophenyl)carbamoyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccc(-c2ncc(-c3cccc(C(=O)Nc4cccc(F)c4)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-[(3-fluorophenyl)carbamoyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The InChIKey is CQKBEWMQJSWHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN5O5S/c1-22(37(48)49)42-35(46)30(44-36(47)31-15-16-32(50-31)38(2,3)4)17-23-11-13-24(14-12-23)33-40-20-27(21-41-33)25-7-5-8-26(18-25)34(45)43-29-10-6-9-28(39)19-29/h5-16,18-22,30H,17H2,1-4H3,(H,42,46)(H,43,45)(H,44,47)(H,48,49).

What are the key properties of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-[(3-fluorophenyl)carbamoyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-[(3-fluorophenyl)carbamoyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 693.80 g/mol, XLogP of 6.49, 11 rotatable bonds, 4 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-[(3-fluorophenyl)carbamoyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 123169133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).