(4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

C35H31F6N5O6 — CID 138618646

IUPAC(4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCOc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(F)c2)Oc2cccc(C#N)c2C#N)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C35H31F6N5O6/c1-19(2)28(30(47)35(40,41)33(50)44-18-34(37,38)39)45-32(49)29(21-10-12-24(51-3)13-11-21)46-31(48)27(15-20-6-4-8-23(36)14-20)52-26-9-5-7-22(16-42)25(26)17-43/h4-14,19,27-29H,15,18H2,1-3H3,(H,44,50)(H,45,49)(H,46,48)/t27-,28+,29+/m1/s1
InChIKeyRBHQJRODKORHBJ-ULNSLHSMSA-N
MW731.65 g/mol
LogP4.45
Rot. Bonds15

About (4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

(4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 138618646) has the molecular formula C35H31F6N5O6 and a molecular weight of 731.65 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
PubChem CID138618646
Molecular FormulaC35H31F6N5O6
Molecular Weight731.65 g/mol
Exact Mass731.22
IUPAC Name(4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCOc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(F)c2)Oc2cccc(C#N)c2C#N)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C35H31F6N5O6/c1-19(2)28(30(47)35(40,41)33(50)44-18-34(37,38)39)45-32(49)29(21-10-12-24(51-3)13-11-21)46-31(48)27(15-20-6-4-8-23(36)14-20)52-26-9-5-7-22(16-42)25(26)17-43/h4-14,19,27-29H,15,18H2,1-3H3,(H,44,50)(H,45,49)(H,46,48)/t27-,28+,29+/m1/s1
InChIKeyRBHQJRODKORHBJ-ULNSLHSMSA-N
XLogP4.45
TPSA170.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.65
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide with MolForge

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Related Compounds

(4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 155544788
(4S)-4-[[(2S)-2-[[3-(3-chlorophenyl)-2-(3-cyano-5-ethynylphenoxy)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 134200004
4-[[2-[[2-(3-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 138618633
N-[3-(3-chlorophenyl)-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 137364800
N-[(2S)-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 137364870
3-chloro-N-[3-(3-fluorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]benzamide
CID 145361298
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365529
N-[2-[[3-(3-chlorophenyl)-1-[[2-[[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]amino]-2-oxoethyl]pyridine-2-carboxamide
CID 137364935
N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 159521023
(3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
CID 159230721
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(2-cyanophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365517
(4S)-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 137364920

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 138618646) is (4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is COc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(F)c2)Oc2cccc(C#N)c2C#N)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 (4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The InChIKey is RBHQJRODKORHBJ-ULNSLHSMSA-N. The full InChI is InChI=1S/C35H31F6N5O6/c1-19(2)28(30(47)35(40,41)33(50)44-18-34(37,38)39)45-32(49)29(21-10-12-24(51-3)13-11-21)46-31(48)27(15-20-6-4-8-23(36)14-20)52-26-9-5-7-22(16-42)25(26)17-43/h4-14,19,27-29H,15,18H2,1-3H3,(H,44,50)(H,45,49)(H,46,48)/t27-,28+,29+/m1/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
(4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide has a molecular weight of 731.65 g/mol, XLogP of 4.45, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2R)-2-(2,3-dicyanophenoxy)-3-(3-fluorophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is sourced from PubChem (CID 138618646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).