2,5-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

C34H32Cl3F5N4O6 — CID 137364883

IUPAC2,5-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
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cc(Cl)ccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C34H32Cl3F5N4O6/c1-17(2)26(28(47)34(41,42)32(51)43-16-33(38,39)40)45-31(50)27(19-7-10-22(52-3)11-8-19)46-30(49)25(14-18-5-4-6-20(35)13-18)44-29(48)23-15-21(36)9-12-24(23)37/h4-13,15,17,25-27H,14,16H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)(H,46,49)/t25-,26-,27-/m0/s1
InChIKeyLYFMYYULEQNCIZ-QKDODKLFSA-N
MW794.00 g/mol
LogP5.88
Rot. Bonds15

About 2,5-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

2,5-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 (PubChem CID 137364883) has the molecular formula C34H32Cl3F5N4O6 and a molecular weight of 794.00 g/mol. Its IUPAC name is 2,5-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.

Molecular Properties

Compound Name2,5-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
PubChem CID137364883
Molecular FormulaC34H32Cl3F5N4O6
Molecular Weight794.00 g/mol
Exact Mass792.13
IUPAC Name2,5-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
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cc(Cl)ccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C34H32Cl3F5N4O6/c1-17(2)26(28(47)34(41,42)32(51)43-16-33(38,39)40)45-31(50)27(19-7-10-22(52-3)11-8-19)46-30(49)25(14-18-5-4-6-20(35)13-18)44-29(48)23-15-21(36)9-12-24(23)37/h4-13,15,17,25-27H,14,16H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)(H,46,49)/t25-,26-,27-/m0/s1
InChIKeyLYFMYYULEQNCIZ-QKDODKLFSA-N
XLogP5.88
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.00
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,5-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 with MolForge

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Related Compounds

2,3-dichloro-N-[2-(4,4-difluoro-1-piperidyl)-2-(4-methoxyphenyl)ethyl]benzamide
CID 73672102
(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 58
CID 137364894
US11059858, Example 33
CID 137364895
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 2,5-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?
The IUPAC name of 2,5-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 137364883) is 2,5-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.
What is the SMILES notation for 2,5-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?
The canonical SMILES for 2,5-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 is COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cc(Cl)ccc2Cl)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 2,5-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?
The InChIKey is LYFMYYULEQNCIZ-QKDODKLFSA-N. The full InChI is InChI=1S/C34H32Cl3F5N4O6/c1-17(2)26(28(47)34(41,42)32(51)43-16-33(38,39)40)45-31(50)27(19-7-10-22(52-3)11-8-19)46-30(49)25(14-18-5-4-6-20(35)13-18)44-29(48)23-15-21(36)9-12-24(23)37/h4-13,15,17,25-27H,14,16H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)(H,46,49)/t25-,26-,27-/m0/s1.
What are the key properties of 2,5-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?
2,5-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 has a molecular weight of 794.00 g/mol, XLogP of 5.88, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-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 is sourced from PubChem (CID 137364883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).