1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]pyrrolidine-1,2-dicarboxylate

C35H42FN7O7 — CID 169121382

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Nc2nccc(-c3ccc(F)c4ncn(CC(CN(C)C(=O)OCc5ccccc5)OC)c34)n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H42FN7O7/c1-35(2,3)50-34(46)43-17-23(16-28(43)31(44)48-6)39-32-37-15-14-27(40-32)25-12-13-26(36)29-30(25)42(21-38-29)19-24(47-5)18-41(4)33(45)49-20-22-10-8-7-9-11-22/h7-15,21,23-24,28H,16-20H2,1-6H3,(H,37,39,40)/t23-,24?,28-/m0/s1
InChIKeyNNOHTNDQMIULET-LRFIKDIPSA-N
MW691.76 g/mol
LogP4.88
Rot. Bonds11

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]pyrrolidine-1,2-dicarboxylate (PubChem CID 169121382) has the molecular formula C35H42FN7O7 and a molecular weight of 691.76 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]pyrrolidine-1,2-dicarboxylate
PubChem CID169121382
Molecular FormulaC35H42FN7O7
Molecular Weight691.76 g/mol
Exact Mass691.31
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Nc2nccc(-c3ccc(F)c4ncn(CC(CN(C)C(=O)OCc5ccccc5)OC)c34)n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H42FN7O7/c1-35(2,3)50-34(46)43-17-23(16-28(43)31(44)48-6)39-32-37-15-14-27(40-32)25-12-13-26(36)29-30(25)42(21-38-29)19-24(47-5)18-41(4)33(45)49-20-22-10-8-7-9-11-22/h7-15,21,23-24,28H,16-20H2,1-6H3,(H,37,39,40)/t23-,24?,28-/m0/s1
InChIKeyNNOHTNDQMIULET-LRFIKDIPSA-N
XLogP4.88
TPSA150.24 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.76
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]pyrrolidine-1,2-dicarboxylate (CID 169121382) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](Nc2nccc(-c3ccc(F)c4ncn(CC(CN(C)C(=O)OCc5ccccc5)OC)c34)n2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is NNOHTNDQMIULET-LRFIKDIPSA-N. The full InChI is InChI=1S/C35H42FN7O7/c1-35(2,3)50-34(46)43-17-23(16-28(43)31(44)48-6)39-32-37-15-14-27(40-32)25-12-13-26(36)29-30(25)42(21-38-29)19-24(47-5)18-41(4)33(45)49-20-22-10-8-7-9-11-22/h7-15,21,23-24,28H,16-20H2,1-6H3,(H,37,39,40)/t23-,24?,28-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 691.76 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[7-fluoro-3-[2-methoxy-3-[methyl(phenylmethoxycarbonyl)amino]propyl]benzimidazol-4-yl]pyrimidin-2-yl]amino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 169121382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).