(2R)-2-[[(2S)-3-[4-[5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid

C35H32F6N4O4S — CID 121406877

About (2R)-2-[[(2S)-3-[4-[5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid

(2R)-2-[[(2S)-3-[4-[5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid (PubChem CID 121406877) has the molecular formula C35H32F6N4O4S and a molecular weight of 718.72 g/mol. Its IUPAC name is (2R)-2-[[(2S)-3-[4-[5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-3-[4-[5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid
• PubChem CID: 121406877
• Molecular Formula: C35H32F6N4O4S
• Molecular Weight: 718.72 g/mol
• Exact Mass: 718.20
• IUPAC Name: (2R)-2-[[(2S)-3-[4-[5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid
• SMILES: C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ncc(/C=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O
• InChI: InChI=1S/C35H32F6N4O4S/c1-19(32(48)49)44-30(46)26(45-31(47)27-11-12-28(50-27)33(2,3)4)15-20-7-9-23(10-8-20)29-42-17-22(18-43-29)6-5-21-13-24(34(36,37)38)16-25(14-21)35(39,40)41/h5-14,16-19,26H,15H2,1-4H3,(H,44,46)(H,45,47)(H,48,49)/b6-5+/t19-,26+/m1/s1
• InChIKey: MFZORGDBONRAFH-GKHOMAQDSA-N
• XLogP: 7.64
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.72
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-3-[4-[5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-3-[4-[5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid (CID 121406877) is (2R)-2-[[(2S)-3-[4-[5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-3-[4-[5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-3-[4-[5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid is C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ncc(/C=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-3-[4-[5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid?

The InChIKey is MFZORGDBONRAFH-GKHOMAQDSA-N. The full InChI is InChI=1S/C35H32F6N4O4S/c1-19(32(48)49)44-30(46)26(45-31(47)27-11-12-28(50-27)33(2,3)4)15-20-7-9-23(10-8-20)29-42-17-22(18-43-29)6-5-21-13-24(34(36,37)38)16-25(14-21)35(39,40)41/h5-14,16-19,26H,15H2,1-4H3,(H,44,46)(H,45,47)(H,48,49)/b6-5+/t19-,26+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-3-[4-[5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid?

(2R)-2-[[(2S)-3-[4-[5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid has a molecular weight of 718.72 g/mol, XLogP of 7.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-3-[4-[5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 121406877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).