(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

C38H37F3N4O4S — CID 121406621

About (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 121406621) has the molecular formula C38H37F3N4O4S and a molecular weight of 702.80 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• PubChem CID: 121406621
• Molecular Formula: C38H37F3N4O4S
• Molecular Weight: 702.80 g/mol
• Exact Mass: 702.25
• IUPAC Name: (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• SMILES: C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ncc(C3C=CC(c4cccc(C(F)(F)F)c4)=CC3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O
• InChI: InChI=1S/C38H37F3N4O4S/c1-22(36(48)49)44-34(46)30(45-35(47)31-16-17-32(50-31)37(2,3)4)18-23-8-10-26(11-9-23)33-42-20-28(21-43-33)25-14-12-24(13-15-25)27-6-5-7-29(19-27)38(39,40)41/h5-14,16-17,19-22,25,30H,15,18H2,1-4H3,(H,44,46)(H,45,47)(H,48,49)/t22-,25?,30+/m1/s1
• InChIKey: WNIWWEPOYPLPKP-YFAULGLOSA-N
• XLogP: 7.58
• 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	702.80
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 121406621) is (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ncc(C3C=CC(c4cccc(C(F)(F)F)c4)=CC3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The InChIKey is WNIWWEPOYPLPKP-YFAULGLOSA-N. The full InChI is InChI=1S/C38H37F3N4O4S/c1-22(36(48)49)44-34(46)30(45-35(47)31-16-17-32(50-31)37(2,3)4)18-23-8-10-26(11-9-23)33-42-20-28(21-43-33)25-14-12-24(13-15-25)27-6-5-7-29(19-27)38(39,40)41/h5-14,16-17,19-22,25,30H,15,18H2,1-4H3,(H,44,46)(H,45,47)(H,48,49)/t22-,25?,30+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 702.80 g/mol, XLogP of 7.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 121406621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).