(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid

C40H44N4O4S — CID 155084974

About (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid

(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid (PubChem CID 155084974) has the molecular formula C40H44N4O4S and a molecular weight of 676.88 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid
• PubChem CID: 155084974
• Molecular Formula: C40H44N4O4S
• Molecular Weight: 676.88 g/mol
• Exact Mass: 676.31
• IUPAC Name: (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid
• SMILES: CC(C)Oc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@@H](CN[C@H](C)C(=O)O)NC(=O)c5ccc(C(C)(C)C)s5)cc4)nc3)cc2)cc1
• InChI: InChI=1S/C40H44N4O4S/c1-25(2)48-34-17-15-29(16-18-34)28-11-13-30(14-12-28)32-22-42-37(43-23-32)31-9-7-27(8-10-31)21-33(24-41-26(3)39(46)47)44-38(45)35-19-20-36(49-35)40(4,5)6/h7-20,22-23,25-26,33,41H,21,24H2,1-6H3,(H,44,45)(H,46,47)/t26-,33+/m1/s1
• InChIKey: CKPNSYFXYMGOAU-NYFMKLKXSA-N
• XLogP: 8.03
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.88
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid (CID 155084974) is (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid is CC(C)Oc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@@H](CN[C@H](C)C(=O)O)NC(=O)c5ccc(C(C)(C)C)s5)cc4)nc3)cc2)cc1.

What is the InChIKey of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid?

The InChIKey is CKPNSYFXYMGOAU-NYFMKLKXSA-N. The full InChI is InChI=1S/C40H44N4O4S/c1-25(2)48-34-17-15-29(16-18-34)28-11-13-30(14-12-28)32-22-42-37(43-23-32)31-9-7-27(8-10-31)21-33(24-41-26(3)39(46)47)44-38(45)35-19-20-36(49-35)40(4,5)6/h7-20,22-23,25-26,33,41H,21,24H2,1-6H3,(H,44,45)(H,46,47)/t26-,33+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid?

(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid has a molecular weight of 676.88 g/mol, XLogP of 8.03, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid is sourced from PubChem (CID 155084974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).