(2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C36H42FN5O8 — CID 169121273

IUPAC(2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOC(CN(C)C(=O)OC(C)(C)C)Cn1c(C)nc2cc(F)cc(-c3cccc(O[C@H]4C[C@@H](C(=O)O)N(C(=O)OCc5ccccc5)C4)n3)c21
InChIInChI=1S/C36H42FN5O8/c1-22-38-29-16-24(37)15-27(32(29)41(22)20-26(47-6)18-40(5)34(45)50-36(2,3)4)28-13-10-14-31(39-28)49-25-17-30(33(43)44)42(19-25)35(46)48-21-23-11-8-7-9-12-23/h7-16,25-26,30H,17-21H2,1-6H3,(H,43,44)/t25-,26?,30-/m0/s1
InChIKeyOASZMWOLWKPBBK-FCCLCDQHSA-N
MW691.76 g/mol
LogP5.67
Rot. Bonds11

About (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 169121273) has the molecular formula C36H42FN5O8 and a molecular weight of 691.76 g/mol. Its IUPAC name is (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID169121273
Molecular FormulaC36H42FN5O8
Molecular Weight691.76 g/mol
Exact Mass691.30
IUPAC Name(2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOC(CN(C)C(=O)OC(C)(C)C)Cn1c(C)nc2cc(F)cc(-c3cccc(O[C@H]4C[C@@H](C(=O)O)N(C(=O)OCc5ccccc5)C4)n3)c21
InChIInChI=1S/C36H42FN5O8/c1-22-38-29-16-24(37)15-27(32(29)41(22)20-26(47-6)18-40(5)34(45)50-36(2,3)4)28-13-10-14-31(39-28)49-25-17-30(33(43)44)42(19-25)35(46)48-21-23-11-8-7-9-12-23/h7-16,25-26,30H,17-21H2,1-6H3,(H,43,44)/t25-,26?,30-/m0/s1
InChIKeyOASZMWOLWKPBBK-FCCLCDQHSA-N
XLogP5.67
TPSA145.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.76
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

US20230271949, Example 56
CID 168678409
1-Cyclohexyl-2-[2-fluoro-4-[[2-morpholino-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11410942
US20230271949, Example 47
CID 168678400
US11292791, Example 529
CID 149485676
US11292791, Example 642
CID 150673381
US11292791, Example 780
CID 154593625
US11292791, Example 605
CID 154593638
(2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid
CID 22865570
methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate
CID 59394724
Cyclohexyl-[2-(2,6-dimethoxy-pyridin-3-yl)-5,6-difluoro-benzoimidazol-1-yl]-acetic acid
CID 66619285
2-Cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5-fluorobenzimidazol-1-yl]acetic acid
CID 68645802
1-Cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 142999561

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 169121273) is (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is COC(CN(C)C(=O)OC(C)(C)C)Cn1c(C)nc2cc(F)cc(-c3cccc(O[C@H]4C[C@@H](C(=O)O)N(C(=O)OCc5ccccc5)C4)n3)c21.
What is the InChIKey of (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is OASZMWOLWKPBBK-FCCLCDQHSA-N. The full InChI is InChI=1S/C36H42FN5O8/c1-22-38-29-16-24(37)15-27(32(29)41(22)20-26(47-6)18-40(5)34(45)50-36(2,3)4)28-13-10-14-31(39-28)49-25-17-30(33(43)44)42(19-25)35(46)48-21-23-11-8-7-9-12-23/h7-16,25-26,30H,17-21H2,1-6H3,(H,43,44)/t25-,26?,30-/m0/s1.
What are the key properties of (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 691.76 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 169121273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).