1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea

C35H39F4N5O4 — CID 68777671

About 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea

1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea (PubChem CID 68777671) has the molecular formula C35H39F4N5O4 and a molecular weight of 669.72 g/mol. Its IUPAC name is 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea.

Molecular Properties

• Compound Name: 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea
• PubChem CID: 68777671
• Molecular Formula: C35H39F4N5O4
• Molecular Weight: 669.72 g/mol
• Exact Mass: 669.29
• IUPAC Name: 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea
• SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1.CNC(N)=O
• InChI: InChI=1S/C33H33F4N3O3.C2H6N2O/c1-31(2,34)19-27(29(41)39-26(20-38)18-21-6-4-3-5-7-21)40-28(33(35,36)37)24-10-8-22(9-11-24)23-12-14-25(15-13-23)32(16-17-32)30(42)43;1-4-2(3)5/h3-15,26-28,40H,16-19H2,1-2H3,(H,39,41)(H,42,43);1H3,(H3,3,4,5)/t26-,27-,28-;/m0./s1
• InChIKey: MFQIXWLXLALSPD-JAQKLANPSA-N
• XLogP: 5.71
• TPSA: 157.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.72
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea?

The IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea (CID 68777671) is 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea.

What is the SMILES notation for 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea?

The canonical SMILES for 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1.CNC(N)=O.

What is the InChIKey of 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea?

The InChIKey is MFQIXWLXLALSPD-JAQKLANPSA-N. The full InChI is InChI=1S/C33H33F4N3O3.C2H6N2O/c1-31(2,34)19-27(29(41)39-26(20-38)18-21-6-4-3-5-7-21)40-28(33(35,36)37)24-10-8-22(9-11-24)23-12-14-25(15-13-23)32(16-17-32)30(42)43;1-4-2(3)5/h3-15,26-28,40H,16-19H2,1-2H3,(H,39,41)(H,42,43);1H3,(H3,3,4,5)/t26-,27-,28-;/m0./s1.

What are the key properties of 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea?

1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea has a molecular weight of 669.72 g/mol, XLogP of 5.71, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea is sourced from PubChem (CID 68777671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).