2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid

C36H52F4N4O8 — CID 507655

IUPAC2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid
SMILESCC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)ccc(OC(C)C(=O)O)c1F)C(C)C
InChIInChI=1S/C36H52F4N4O8/c1-19(2)18-51-36(50)43-31(20(3)4)34(47)44-17-23(22-9-7-6-8-10-22)15-27(44)33(46)42-26(16-29(38)39)32(45)41-14-13-24-25(37)11-12-28(30(24)40)52-21(5)35(48)49/h11-12,19-23,26-27,29,31H,6-10,13-18H2,1-5H3,(H,41,45)(H,42,46)(H,43,50)(H,48,49)/t21?,23-,26+,27+,31+/m1/s1
InChIKeyDWKJSANEXFKFAV-OREDKOAVSA-N
MW744.82 g/mol
LogP4.82
Rot. Bonds17

About 2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid

2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid (PubChem CID 507655) has the molecular formula C36H52F4N4O8 and a molecular weight of 744.82 g/mol. Its IUPAC name is 2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid
PubChem CID507655
Molecular FormulaC36H52F4N4O8
Molecular Weight744.82 g/mol
Exact Mass744.37
IUPAC Name2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid
SMILESCC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)ccc(OC(C)C(=O)O)c1F)C(C)C
InChIInChI=1S/C36H52F4N4O8/c1-19(2)18-51-36(50)43-31(20(3)4)34(47)44-17-23(22-9-7-6-8-10-22)15-27(44)33(46)42-26(16-29(38)39)32(45)41-14-13-24-25(37)11-12-28(30(24)40)52-21(5)35(48)49/h11-12,19-23,26-27,29,31H,6-10,13-18H2,1-5H3,(H,41,45)(H,42,46)(H,43,50)(H,48,49)/t21?,23-,26+,27+,31+/m1/s1
InChIKeyDWKJSANEXFKFAV-OREDKOAVSA-N
XLogP4.82
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.82
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid with MolForge

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Related Compounds

4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 507628
propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate
CID 507614
3,5-difluoro-4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid
CID 507615
3,5-difluoro-4-[2-[[(2S)-4,4,4-trifluoro-2-[[(2S,4R)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid
CID 507620
(4S)-5-[(2S,4S)-2-[[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
CID 507601
4-[2-[[(2S)-4,4-difluoro-2-[[(4R)-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 507686
4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 22211019
4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4R)-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 22211000
3-chloro-4-[2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
CID 507611
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 507692
(4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 58715260
2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 58605094

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid?
The IUPAC name of 2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid (CID 507655) is 2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid?
The canonical SMILES for 2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid is CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)ccc(OC(C)C(=O)O)c1F)C(C)C.
What is the InChIKey of 2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid?
The InChIKey is DWKJSANEXFKFAV-OREDKOAVSA-N. The full InChI is InChI=1S/C36H52F4N4O8/c1-19(2)18-51-36(50)43-31(20(3)4)34(47)44-17-23(22-9-7-6-8-10-22)15-27(44)33(46)42-26(16-29(38)39)32(45)41-14-13-24-25(37)11-12-28(30(24)40)52-21(5)35(48)49/h11-12,19-23,26-27,29,31H,6-10,13-18H2,1-5H3,(H,41,45)(H,42,46)(H,43,50)(H,48,49)/t21?,23-,26+,27+,31+/m1/s1.
What are the key properties of 2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid?
2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid has a molecular weight of 744.82 g/mol, XLogP of 4.82, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]propanoic acid is sourced from PubChem (CID 507655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).