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

C30H35F4N3O7 — CID 22211000

IUPAC4-[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
SMILESCC(C)[C@H](O)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C30H35F4N3O7/c1-16(2)26(38)29(41)37-14-19(44-15-17-6-4-3-5-7-17)12-24(37)28(40)36-23(13-25(33)34)27(39)35-9-8-20-21(31)10-18(30(42)43)11-22(20)32/h3-7,10-11,16,19,23-26,38H,8-9,12-15H2,1-2H3,(H,35,39)(H,36,40)(H,42,43)/t19-,23+,24+,26+/m1/s1
InChIKeyNTZNXYKQIFHOSQ-ITAOHFDISA-N
MW625.62 g/mol
LogP2.66
Rot. Bonds14

About 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

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 (PubChem CID 22211000) has the molecular formula C30H35F4N3O7 and a molecular weight of 625.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID22211000
Molecular FormulaC30H35F4N3O7
Molecular Weight625.62 g/mol
Exact Mass625.24
IUPAC Name4-[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
SMILESCC(C)[C@H](O)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C30H35F4N3O7/c1-16(2)26(38)29(41)37-14-19(44-15-17-6-4-3-5-7-17)12-24(37)28(40)36-23(13-25(33)34)27(39)35-9-8-20-21(31)10-18(30(42)43)11-22(20)32/h3-7,10-11,16,19,23-26,38H,8-9,12-15H2,1-2H3,(H,35,39)(H,36,40)(H,42,43)/t19-,23+,24+,26+/m1/s1
InChIKeyNTZNXYKQIFHOSQ-ITAOHFDISA-N
XLogP2.66
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.62
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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)-2-[[(2S,4S)-1-(3-cyclopentyl-2-oxopropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 22210990
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
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-pyridin-4-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
CID 507671
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
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
2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 21016869
N-[1-[[1-[2-[(1-chloro-2-oxopentan-3-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
CID 5271850
(2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 506710

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](O)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 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?
The InChIKey is NTZNXYKQIFHOSQ-ITAOHFDISA-N. The full InChI is InChI=1S/C30H35F4N3O7/c1-16(2)26(38)29(41)37-14-19(44-15-17-6-4-3-5-7-17)12-24(37)28(40)36-23(13-25(33)34)27(39)35-9-8-20-21(31)10-18(30(42)43)11-22(20)32/h3-7,10-11,16,19,23-26,38H,8-9,12-15H2,1-2H3,(H,35,39)(H,36,40)(H,42,43)/t19-,23+,24+,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 625.62 g/mol, XLogP of 2.66, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22211000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).