(2S)-1-[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]acetyl]azetidine-2-carboxylic acid

C36H38ClFN6O6 — CID 168678414

IUPAC(2S)-1-[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]acetyl]azetidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1CC[C@H]1C(=O)O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C36H38ClFN6O6/c37-25-6-4-24(27(38)17-25)21-50-33-3-1-2-28(41-33)22-8-12-42(13-9-22)20-32-40-29-16-23(5-7-30(29)44(32)19-26-11-15-49-26)35(46)39-18-34(45)43-14-10-31(43)36(47)48/h1-7,16-17,22,26,31H,8-15,18-21H2,(H,39,46)(H,47,48)/t26-,31-/m0/s1
InChIKeyXYZMCCCTIZPLDG-HVNZXBJASA-N
MW705.19 g/mol
LogP4.39
Rot. Bonds12

About (2S)-1-[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]acetyl]azetidine-2-carboxylic acid

(2S)-1-[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]acetyl]azetidine-2-carboxylic acid (PubChem CID 168678414) has the molecular formula C36H38ClFN6O6 and a molecular weight of 705.19 g/mol. Its IUPAC name is (2S)-1-[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]acetyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[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]acetyl]azetidine-2-carboxylic acid
PubChem CID168678414
Molecular FormulaC36H38ClFN6O6
Molecular Weight705.19 g/mol
Exact Mass704.25
IUPAC Name(2S)-1-[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]acetyl]azetidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1CC[C@H]1C(=O)O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C36H38ClFN6O6/c37-25-6-4-24(27(38)17-25)21-50-33-3-1-2-28(41-33)22-8-12-42(13-9-22)20-32-40-29-16-23(5-7-30(29)44(32)19-26-11-15-49-26)35(46)39-18-34(45)43-14-10-31(43)36(47)48/h1-7,16-17,22,26,31H,8-15,18-21H2,(H,39,46)(H,47,48)/t26-,31-/m0/s1
InChIKeyXYZMCCCTIZPLDG-HVNZXBJASA-N
XLogP4.39
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.19
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[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]acetyl]azetidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[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]acetyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[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]acetyl]azetidine-2-carboxylic acid (CID 168678414) is (2S)-1-[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]acetyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[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]acetyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[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]acetyl]azetidine-2-carboxylic acid is O=C(NCC(=O)N1CC[C@H]1C(=O)O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of (2S)-1-[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]acetyl]azetidine-2-carboxylic acid?
The InChIKey is XYZMCCCTIZPLDG-HVNZXBJASA-N. The full InChI is InChI=1S/C36H38ClFN6O6/c37-25-6-4-24(27(38)17-25)21-50-33-3-1-2-28(41-33)22-8-12-42(13-9-22)20-32-40-29-16-23(5-7-30(29)44(32)19-26-11-15-49-26)35(46)39-18-34(45)43-14-10-31(43)36(47)48/h1-7,16-17,22,26,31H,8-15,18-21H2,(H,39,46)(H,47,48)/t26-,31-/m0/s1.
What are the key properties of (2S)-1-[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]acetyl]azetidine-2-carboxylic acid?
(2S)-1-[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]acetyl]azetidine-2-carboxylic acid has a molecular weight of 705.19 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[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]acetyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 168678414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).