(4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

C36H33ClF7N5O6 — CID 137364981

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)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(C#N)c2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C36H33ClF7N5O6/c1-19(2)27(29(50)36(43,44)32(53)46-18-34(38,39)40)48-31(52)28(22-10-12-25(55-3)13-11-22)49-30(51)26(15-20-6-4-7-21(14-20)17-45)47-33(54)35(41,42)23-8-5-9-24(37)16-23/h4-14,16,19,26-28H,15,18H2,1-3H3,(H,46,53)(H,47,54)(H,48,52)(H,49,51)/t26-,27-,28-/m0/s1
InChIKeySIECGSXTZSUFDP-KCHLEUMXSA-N
MW800.13 g/mol
LogP4.92
Rot. Bonds16

About (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

(4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 137364981) has the molecular formula C36H33ClF7N5O6 and a molecular weight of 800.13 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)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-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
PubChem CID137364981
Molecular FormulaC36H33ClF7N5O6
Molecular Weight800.13 g/mol
Exact Mass799.20
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)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(C#N)c2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C36H33ClF7N5O6/c1-19(2)27(29(50)36(43,44)32(53)46-18-34(38,39)40)48-31(52)28(22-10-12-25(55-3)13-11-22)49-30(51)26(15-20-6-4-7-21(14-20)17-45)47-33(54)35(41,42)23-8-5-9-24(37)16-23/h4-14,16,19,26-28H,15,18H2,1-3H3,(H,46,53)(H,47,54)(H,48,52)(H,49,51)/t26-,27-,28-/m0/s1
InChIKeySIECGSXTZSUFDP-KCHLEUMXSA-N
XLogP4.92
TPSA166.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500800.13
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)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

US10865182, Example 17
CID 134200011
(4S)-4-[[(2S)-2-[[(2S)-3-(3-Chlorophenyl)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 137364784
3,5-Dichloro-N-[(2S)-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 137364789
Bz(3-Cl)-Phe(3-Cl)-nTyr(Me)-Val-Unk
CID 137364793
Bz-DL-Phe(3-Cl)-nTyr(Me)-Val-Unk
CID 137364800
Bz(3-Cl)-Phe(3-CN)-nTyr(Me)-Val-Unk
CID 137364814
US11059858, Example 56
CID 137364838
US11059858, Example 48
CID 137364851
US11059858, Example 36
CID 137364883
US11059858, Example 58
CID 137364894
deamino-Phg(3-Cl)-Phe(3-Cl)-nTyr(Me)-Val-Unk
CID 137364899
US11059858, Example 46
CID 137364902

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)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-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 137364981) is (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)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-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)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-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)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(C#N)c2)NC(=O)C(F)(F)c2cccc(Cl)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 (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The InChIKey is SIECGSXTZSUFDP-KCHLEUMXSA-N. The full InChI is InChI=1S/C36H33ClF7N5O6/c1-19(2)27(29(50)36(43,44)32(53)46-18-34(38,39)40)48-31(52)28(22-10-12-25(55-3)13-11-22)49-30(51)26(15-20-6-4-7-21(14-20)17-45)47-33(54)35(41,42)23-8-5-9-24(37)16-23/h4-14,16,19,26-28H,15,18H2,1-3H3,(H,46,53)(H,47,54)(H,48,52)(H,49,51)/t26-,27-,28-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
(4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)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 800.13 g/mol, XLogP of 4.92, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-cyanophenyl)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 137364981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).