(2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid

C60H77ClF6N6O14 — CID 164969450

About (2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid

(2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid (PubChem CID 164969450) has the molecular formula C60H77ClF6N6O14 and a molecular weight of 1255.74 g/mol. Its IUPAC name is (2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid
• PubChem CID: 164969450
• Molecular Formula: C60H77ClF6N6O14
• Molecular Weight: 1255.74 g/mol
• Exact Mass: 1254.51
• IUPAC Name: (2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid
• SMILES: CC(C)(C(=O)O)C(F)(F)F.COc1cccc2[nH]c(C(=O)CC(CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CCl)cc12.COc1cccc2[nH]c(C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)C(C)(C)C(F)(F)F)cc12
• InChI: InChI=1S/C30H38F3N3O7.C25H32ClN3O5.C5H7F3O2/c1-16(2)11-18(13-23(37)22-14-19-20(35-22)7-6-8-25(19)42-5)27(40)36-21(12-17-9-10-34-26(17)39)24(38)15-43-28(41)29(3,4)30(31,32)33;1-14(2)9-16(11-21(30)20-12-17-18(28-20)5-4-6-23(17)34-3)25(33)29-19(22(31)13-26)10-15-7-8-27-24(15)32;1-4(2,3(9)10)5(6,7)8/h6-8,14,16-18,21,35H,9-13,15H2,1-5H3,(H,34,39)(H,36,40);4-6,12,14-16,19,28H,7-11,13H2,1-3H3,(H,27,32)(H,29,33);1-2H3,(H,9,10)/t17-,18+,21-;15-,16?,19-;/m00./s1
• InChIKey: CXPIPMZRBSLIHR-XSRURWNCSA-N
• XLogP: 9.01
• TPSA: 298.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1255.74
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid?

The IUPAC name of (2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid (CID 164969450) is (2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid.

What is the SMILES notation for (2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid?

The canonical SMILES for (2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid is CC(C)(C(=O)O)C(F)(F)F.COc1cccc2[nH]c(C(=O)CC(CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CCl)cc12.COc1cccc2[nH]c(C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)C(C)(C)C(F)(F)F)cc12.

What is the InChIKey of (2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid?

The InChIKey is CXPIPMZRBSLIHR-XSRURWNCSA-N. The full InChI is InChI=1S/C30H38F3N3O7.C25H32ClN3O5.C5H7F3O2/c1-16(2)11-18(13-23(37)22-14-19-20(35-22)7-6-8-25(19)42-5)27(40)36-21(12-17-9-10-34-26(17)39)24(38)15-43-28(41)29(3,4)30(31,32)33;1-14(2)9-16(11-21(30)20-12-17-18(28-20)5-4-6-23(17)34-3)25(33)29-19(22(31)13-26)10-15-7-8-27-24(15)32;1-4(2,3(9)10)5(6,7)8/h6-8,14,16-18,21,35H,9-13,15H2,1-5H3,(H,34,39)(H,36,40);4-6,12,14-16,19,28H,7-11,13H2,1-3H3,(H,27,32)(H,29,33);1-2H3,(H,9,10)/t17-,18+,21-;15-,16?,19-;/m00./s1.

What are the key properties of (2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid?

(2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid has a molecular weight of 1255.74 g/mol, XLogP of 9.01, 27 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide;[(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3,3,3-trifluoro-2,2-dimethylpropanoate;3,3,3-trifluoro-2,2-dimethylpropanoic acid is sourced from PubChem (CID 164969450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).