1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate

C37H45FN6O8 — CID 176956682

IUPAC1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate
SMILESCCO[C@@H](CN(C)C(=O)OC(C)(C)C)Cn1c(C)nc2cc(F)cc(-c3ccnc(O[C@H]4C[C@@H](C(=O)OC)N(C(=O)OCc5ccccc5)C4)n3)c21
InChIInChI=1S/C37H45FN6O8/c1-8-49-27(19-42(6)35(46)52-37(3,4)5)21-43-23(2)40-30-17-25(38)16-28(32(30)43)29-14-15-39-34(41-29)51-26-18-31(33(45)48-7)44(20-26)36(47)50-22-24-12-10-9-11-13-24/h9-17,26-27,31H,8,18-22H2,1-7H3/t26-,27-,31-/m0/s1
InChIKeyYSXLQJMTBFVKTA-HEWUYBSCSA-N
MW720.80 g/mol
LogP5.54
Rot. Bonds12

About 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate (PubChem CID 176956682) has the molecular formula C37H45FN6O8 and a molecular weight of 720.80 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate
PubChem CID176956682
Molecular FormulaC37H45FN6O8
Molecular Weight720.80 g/mol
Exact Mass720.33
IUPAC Name1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate
SMILESCCO[C@@H](CN(C)C(=O)OC(C)(C)C)Cn1c(C)nc2cc(F)cc(-c3ccnc(O[C@H]4C[C@@H](C(=O)OC)N(C(=O)OCc5ccccc5)C4)n3)c21
InChIInChI=1S/C37H45FN6O8/c1-8-49-27(19-42(6)35(46)52-37(3,4)5)21-43-23(2)40-30-17-25(38)16-28(32(30)43)29-14-15-39-34(41-29)51-26-18-31(33(45)48-7)44(20-26)36(47)50-22-24-12-10-9-11-13-24/h9-17,26-27,31H,8,18-22H2,1-7H3/t26-,27-,31-/m0/s1
InChIKeyYSXLQJMTBFVKTA-HEWUYBSCSA-N
XLogP5.54
TPSA147.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.80
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

Tert-butyl 4-[4-(3,4-difluorophenyl)-1-(2-oxo-2-phenylmethoxy-1-pyrrolidin-2-ylethyl)imidazol-2-yl]piperidine-1-carboxylate
CID 68159608
benzyl (3R,3aR,7S)-7-acetyloxy-5-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-fluoro-6-oxo-2,3,3a,4,7,7a-hexahydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 117673710
benzyl 2-[(4aS,7aR)-2-[[6-(2-amino-5-fluoropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]methyl]-6-[(2-chloropyrimidin-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetate
CID 132034154
benzyl (3R,7S)-7-acetyloxy-5-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-fluoro-6-oxo-2,3,3a,4,7,7a-hexahydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 132133715
benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-oxopropyl]piperidine-1-carboxylate
CID 140843320
tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate
CID 168885520
(2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 169121234
1-O-benzyl 2-O-methyl (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]pyrrolidine-1,2-dicarboxylate
CID 169121254
(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
1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[(2S)-2-methoxy-3-(methylamino)propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate
CID 169121333
1-O-benzyl 2-O-methyl (2S,4S)-4-[[4-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-1,3-dihydrofuro[3,4-c]pyridin-6-yl]amino]pyrrolidine-1,2-dicarboxylate
CID 169121338
1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate
CID 169121378

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate (CID 176956682) is 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate is CCO[C@@H](CN(C)C(=O)OC(C)(C)C)Cn1c(C)nc2cc(F)cc(-c3ccnc(O[C@H]4C[C@@H](C(=O)OC)N(C(=O)OCc5ccccc5)C4)n3)c21.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is YSXLQJMTBFVKTA-HEWUYBSCSA-N. The full InChI is InChI=1S/C37H45FN6O8/c1-8-49-27(19-42(6)35(46)52-37(3,4)5)21-43-23(2)40-30-17-25(38)16-28(32(30)43)29-14-15-39-34(41-29)51-26-18-31(33(45)48-7)44(20-26)36(47)50-22-24-12-10-9-11-13-24/h9-17,26-27,31H,8,18-22H2,1-7H3/t26-,27-,31-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 720.80 g/mol, XLogP of 5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,4S)-4-[4-[3-[(2R)-2-ethoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-fluoro-2-methylbenzimidazol-4-yl]pyrimidin-2-yl]oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 176956682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).