(2R)-N-[(1S)-1-cyano-2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-N-[(1S)-1-cyano-2-[3-(2,2,2-trifluoroacetyl)imidazol-4-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide

C48H53F3N10O7 — CID 167541083

About (2R)-N-[(1S)-1-cyano-2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-N-[(1S)-1-cyano-2-[3-(2,2,2-trifluoroacetyl)imidazol-4-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide

(2R)-N-[(1S)-1-cyano-2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-N-[(1S)-1-cyano-2-[3-(2,2,2-trifluoroacetyl)imidazol-4-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide (PubChem CID 167541083) has the molecular formula C48H53F3N10O7 and a molecular weight of 939.01 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-cyano-2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-N-[(1S)-1-cyano-2-[3-(2,2,2-trifluoroacetyl)imidazol-4-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-cyano-2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-N-[(1S)-1-cyano-2-[3-(2,2,2-trifluoroacetyl)imidazol-4-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
• PubChem CID: 167541083
• Molecular Formula: C48H53F3N10O7
• Molecular Weight: 939.01 g/mol
• Exact Mass: 938.41
• IUPAC Name: (2R)-N-[(1S)-1-cyano-2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-N-[(1S)-1-cyano-2-[3-(2,2,2-trifluoroacetyl)imidazol-4-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
• SMILES: COc1cccc2[nH]c(C(=O)CC(CC(C)C)C(=O)N[C@H](C#N)Cc3cncn3C(=O)C(F)(F)F)cc12.COc1cccc2[nH]c(C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C#N)Cc3cnc[nH]3)cc12
• InChI: InChI=1S/C25H26F3N5O4.C23H27N5O3/c1-14(2)7-15(8-21(34)20-10-18-19(32-20)5-4-6-22(18)37-3)23(35)31-16(11-29)9-17-12-30-13-33(17)24(36)25(26,27)28;1-14(2)7-15(23(30)27-16(11-24)9-17-12-25-13-26-17)8-21(29)20-10-18-19(28-20)5-4-6-22(18)31-3/h4-6,10,12-16,32H,7-9H2,1-3H3,(H,31,35);4-6,10,12-16,28H,7-9H2,1-3H3,(H,25,26)(H,27,30)/t15?,16-;15-,16+/m01/s1
• InChIKey: BEVMGFXWBUVLIT-VRBPBQDESA-N
• XLogP: 7.45
• TPSA: 253.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.01
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-cyano-2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-N-[(1S)-1-cyano-2-[3-(2,2,2-trifluoroacetyl)imidazol-4-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide?

The IUPAC name of (2R)-N-[(1S)-1-cyano-2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-N-[(1S)-1-cyano-2-[3-(2,2,2-trifluoroacetyl)imidazol-4-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide (CID 167541083) is (2R)-N-[(1S)-1-cyano-2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-N-[(1S)-1-cyano-2-[3-(2,2,2-trifluoroacetyl)imidazol-4-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide.

What is the SMILES notation for (2R)-N-[(1S)-1-cyano-2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-N-[(1S)-1-cyano-2-[3-(2,2,2-trifluoroacetyl)imidazol-4-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(1S)-1-cyano-2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-N-[(1S)-1-cyano-2-[3-(2,2,2-trifluoroacetyl)imidazol-4-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide is COc1cccc2[nH]c(C(=O)CC(CC(C)C)C(=O)N[C@H](C#N)Cc3cncn3C(=O)C(F)(F)F)cc12.COc1cccc2[nH]c(C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C#N)Cc3cnc[nH]3)cc12.

What is the InChIKey of (2R)-N-[(1S)-1-cyano-2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-N-[(1S)-1-cyano-2-[3-(2,2,2-trifluoroacetyl)imidazol-4-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide?

The InChIKey is BEVMGFXWBUVLIT-VRBPBQDESA-N. The full InChI is InChI=1S/C25H26F3N5O4.C23H27N5O3/c1-14(2)7-15(8-21(34)20-10-18-19(32-20)5-4-6-22(18)37-3)23(35)31-16(11-29)9-17-12-30-13-33(17)24(36)25(26,27)28;1-14(2)7-15(23(30)27-16(11-24)9-17-12-25-13-26-17)8-21(29)20-10-18-19(28-20)5-4-6-22(18)31-3/h4-6,10,12-16,32H,7-9H2,1-3H3,(H,31,35);4-6,10,12-16,28H,7-9H2,1-3H3,(H,25,26)(H,27,30)/t15?,16-;15-,16+/m01/s1.

What are the key properties of (2R)-N-[(1S)-1-cyano-2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-N-[(1S)-1-cyano-2-[3-(2,2,2-trifluoroacetyl)imidazol-4-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide?

(2R)-N-[(1S)-1-cyano-2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-N-[(1S)-1-cyano-2-[3-(2,2,2-trifluoroacetyl)imidazol-4-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide has a molecular weight of 939.01 g/mol, XLogP of 7.45, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-cyano-2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;(2R)-N-[(1S)-1-cyano-2-[3-(2,2,2-trifluoroacetyl)imidazol-4-yl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide is sourced from PubChem (CID 167541083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).