3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide

C36H33F5N6O6 — CID 137364838

IUPAC3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2cccc(C#N)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C36H33F5N6O6/c1-20(2)28(30(48)36(40,41)34(52)44-19-35(37,38)39)46-33(51)29(24-10-12-26(53-3)13-11-24)47-32(50)27(16-21-6-4-7-22(14-21)17-42)45-31(49)25-9-5-8-23(15-25)18-43/h4-15,20,27-29H,16,19H2,1-3H3,(H,44,52)(H,45,49)(H,46,51)(H,47,50)/t27-,28-,29-/m0/s1
InChIKeyMDTUDYORONPVSU-AWCRTANDSA-N
MW740.69 g/mol
LogP3.66
Rot. Bonds15

About 3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide

3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 137364838) has the molecular formula C36H33F5N6O6 and a molecular weight of 740.69 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID137364838
Molecular FormulaC36H33F5N6O6
Molecular Weight740.69 g/mol
Exact Mass740.24
IUPAC Name3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2cccc(C#N)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C36H33F5N6O6/c1-20(2)28(30(48)36(40,41)34(52)44-19-35(37,38)39)46-33(51)29(24-10-12-26(53-3)13-11-24)47-32(50)27(16-21-6-4-7-22(14-21)17-42)45-31(49)25-9-5-8-23(15-25)18-43/h4-15,20,27-29H,16,19H2,1-3H3,(H,44,52)(H,45,49)(H,46,51)(H,47,50)/t27-,28-,29-/m0/s1
InChIKeyMDTUDYORONPVSU-AWCRTANDSA-N
XLogP3.66
TPSA190.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.69
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide (CID 137364838) is 3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide is COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2cccc(C#N)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1.
What is the InChIKey of 3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is MDTUDYORONPVSU-AWCRTANDSA-N. The full InChI is InChI=1S/C36H33F5N6O6/c1-20(2)28(30(48)36(40,41)34(52)44-19-35(37,38)39)46-33(51)29(24-10-12-26(53-3)13-11-24)47-32(50)27(16-21-6-4-7-22(14-21)17-42)45-31(49)25-9-5-8-23(15-25)18-43/h4-15,20,27-29H,16,19H2,1-3H3,(H,44,52)(H,45,49)(H,46,51)(H,47,50)/t27-,28-,29-/m0/s1.
What are the key properties of 3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide?
3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 740.69 g/mol, XLogP of 3.66, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2S)-3-(3-cyanophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 137364838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).