(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid

C34H36F4N4O6S — CID 145099197

About (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid

(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid (PubChem CID 145099197) has the molecular formula C34H36F4N4O6S and a molecular weight of 704.74 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid
• PubChem CID: 145099197
• Molecular Formula: C34H36F4N4O6S
• Molecular Weight: 704.74 g/mol
• Exact Mass: 704.23
• IUPAC Name: (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid
• SMILES: CCOc1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(O)N[C@H](C)C(=O)O)cc3)nc2)c1F
• InChI: InChI=1S/C34H36F4N4O6S/c1-6-47-25-15-22(48-34(36,37)38)14-23(28(25)35)21-16-39-29(40-17-21)20-9-7-19(8-10-20)13-24(30(43)41-18(2)32(45)46)42-31(44)26-11-12-27(49-26)33(3,4)5/h7-12,14-18,24,30,41,43H,6,13H2,1-5H3,(H,42,44)(H,45,46)/t18-,24+,30?/m1/s1
• InChIKey: OJPBDYIIZJJRST-HLFJGWCOSA-N
• XLogP: 6.33
• TPSA: 142.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.74
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid (CID 145099197) is (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid is CCOc1cc(OC(F)(F)F)cc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(O)N[C@H](C)C(=O)O)cc3)nc2)c1F.

What is the InChIKey of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid?

The InChIKey is OJPBDYIIZJJRST-HLFJGWCOSA-N. The full InChI is InChI=1S/C34H36F4N4O6S/c1-6-47-25-15-22(48-34(36,37)38)14-23(28(25)35)21-16-39-29(40-17-21)20-9-7-19(8-10-20)13-24(30(43)41-18(2)32(45)46)42-31(44)26-11-12-27(49-26)33(3,4)5/h7-12,14-18,24,30,41,43H,6,13H2,1-5H3,(H,42,44)(H,45,46)/t18-,24+,30?/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid?

(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid has a molecular weight of 704.74 g/mol, XLogP of 6.33, 13 rotatable bonds, 4 hydrogen bond donors, and 9 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-[3-ethoxy-2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]amino]propanoic acid is sourced from PubChem (CID 145099197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).