(2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide

C26H26Cl2F5N3O6 — CID 137365564

IUPAC(2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)C(F)(F)c2ccc(Cl)c(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C26H26Cl2F5N3O6/c1-12(2)19(21(38)26(31,32)33)35-23(40)20(13-4-7-15(42-3)8-5-13)36-22(39)18(11-37)34-24(41)25(29,30)14-6-9-16(27)17(28)10-14/h4-10,12,18-20,37H,11H2,1-3H3,(H,34,41)(H,35,40)(H,36,39)/t18-,19-,20-/m0/s1
InChIKeyQKHCYKNXVOWODC-UFYCRDLUSA-N
MW642.41 g/mol
LogP3.70
Rot. Bonds12

About (2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide

(2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (PubChem CID 137365564) has the molecular formula C26H26Cl2F5N3O6 and a molecular weight of 642.41 g/mol. Its IUPAC name is (2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
PubChem CID137365564
Molecular FormulaC26H26Cl2F5N3O6
Molecular Weight642.41 g/mol
Exact Mass641.11
IUPAC Name(2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)C(F)(F)c2ccc(Cl)c(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C26H26Cl2F5N3O6/c1-12(2)19(21(38)26(31,32)33)35-23(40)20(13-4-7-15(42-3)8-5-13)36-22(39)18(11-37)34-24(41)25(29,30)14-6-9-16(27)17(28)10-14/h4-10,12,18-20,37H,11H2,1-3H3,(H,34,41)(H,35,40)(H,36,39)/t18-,19-,20-/m0/s1
InChIKeyQKHCYKNXVOWODC-UFYCRDLUSA-N
XLogP3.70
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.41
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide with MolForge

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Related Compounds

(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
deamino-Phg(3-Cl)-Phe(3-Cl)-nTyr(Me)-Val-Unk
CID 137364899
US11059858, Example 46
CID 137364902
US11059858, Example 51
CID 137364944
US11014963, Example 6
CID 137365529
US11014963, Example 7
CID 137365690
US11014963, Example 129
CID 137365724
US11014963, Example 121
CID 137365874
(2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365882
US10865182, Example 6
CID 138618632
US11014963, Example 35
CID 162369442
2-(3,4-dichlorophenyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]acetamide
CID 6363610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The IUPAC name of (2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (CID 137365564) is (2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide is COc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)C(F)(F)c2ccc(Cl)c(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The InChIKey is QKHCYKNXVOWODC-UFYCRDLUSA-N. The full InChI is InChI=1S/C26H26Cl2F5N3O6/c1-12(2)19(21(38)26(31,32)33)35-23(40)20(13-4-7-15(42-3)8-5-13)36-22(39)18(11-37)34-24(41)25(29,30)14-6-9-16(27)17(28)10-14/h4-10,12,18-20,37H,11H2,1-3H3,(H,34,41)(H,35,40)(H,36,39)/t18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
(2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide has a molecular weight of 642.41 g/mol, XLogP of 3.70, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxy-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide is sourced from PubChem (CID 137365564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).