methyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

C41H49ClFN7O6 — CID 168678427

IUPACmethyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(N(C)C)CN1C(=O)[C@H](C)NC(=O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C41H49ClFN7O6/c1-25(40(52)50-21-30(47(2)3)20-36(50)41(53)54-4)44-39(51)27-9-11-35-34(18-27)45-37(49(35)22-31-14-17-55-31)23-48-15-12-26(13-16-48)33-6-5-7-38(46-33)56-24-28-8-10-29(42)19-32(28)43/h5-11,18-19,25-26,30-31,36H,12-17,20-24H2,1-4H3,(H,44,51)/t25-,30?,31-,36?/m0/s1
InChIKeyUSZPIPFWURRYPA-FHKKBRMQSA-N
MW790.34 g/mol
LogP4.79
Rot. Bonds13

About methyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

methyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate (PubChem CID 168678427) has the molecular formula C41H49ClFN7O6 and a molecular weight of 790.34 g/mol. Its IUPAC name is methyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
PubChem CID168678427
Molecular FormulaC41H49ClFN7O6
Molecular Weight790.34 g/mol
Exact Mass789.34
IUPAC Namemethyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(N(C)C)CN1C(=O)[C@H](C)NC(=O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C41H49ClFN7O6/c1-25(40(52)50-21-30(47(2)3)20-36(50)41(53)54-4)44-39(51)27-9-11-35-34(18-27)45-37(49(35)22-31-14-17-55-31)23-48-15-12-26(13-16-48)33-6-5-7-38(46-33)56-24-28-8-10-29(42)19-32(28)43/h5-11,18-19,25-26,30-31,36H,12-17,20-24H2,1-4H3,(H,44,51)/t25-,30?,31-,36?/m0/s1
InChIKeyUSZPIPFWURRYPA-FHKKBRMQSA-N
XLogP4.79
TPSA131.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.34
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate (CID 168678427) is methyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate is COC(=O)C1CC(N(C)C)CN1C(=O)[C@H](C)NC(=O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of methyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate?
The InChIKey is USZPIPFWURRYPA-FHKKBRMQSA-N. The full InChI is InChI=1S/C41H49ClFN7O6/c1-25(40(52)50-21-30(47(2)3)20-36(50)41(53)54-4)44-39(51)27-9-11-35-34(18-27)45-37(49(35)22-31-14-17-55-31)23-48-15-12-26(13-16-48)33-6-5-7-38(46-33)56-24-28-8-10-29(42)19-32(28)43/h5-11,18-19,25-26,30-31,36H,12-17,20-24H2,1-4H3,(H,44,51)/t25-,30?,31-,36?/m0/s1.
What are the key properties of methyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate?
methyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate has a molecular weight of 790.34 g/mol, XLogP of 4.79, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 168678427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).