(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]pyrrolidine-2-carboxylic acid

C37H40ClFN6O6 — CID 168678413

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]pyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1CCC[C@H]1C(=O)O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C37H40ClFN6O6/c38-26-8-6-25(28(39)18-26)22-51-34-5-1-3-29(42-34)23-10-14-43(15-11-23)21-33-41-30-17-24(7-9-31(30)45(33)20-27-12-16-50-27)36(47)40-19-35(46)44-13-2-4-32(44)37(48)49/h1,3,5-9,17-18,23,27,32H,2,4,10-16,19-22H2,(H,40,47)(H,48,49)/t27-,32-/m0/s1
InChIKeyGLGKEXXGLQUOOV-UCGGBYDDSA-N
MW719.21 g/mol
LogP4.78
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]pyrrolidine-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]pyrrolidine-2-carboxylic acid (PubChem CID 168678413) has the molecular formula C37H40ClFN6O6 and a molecular weight of 719.21 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]pyrrolidine-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]pyrrolidine-2-carboxylic acid
PubChem CID168678413
Molecular FormulaC37H40ClFN6O6
Molecular Weight719.21 g/mol
Exact Mass718.27
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]pyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1CCC[C@H]1C(=O)O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C37H40ClFN6O6/c38-26-8-6-25(28(39)18-26)22-51-34-5-1-3-29(42-34)23-10-14-43(15-11-23)21-33-41-30-17-24(7-9-31(30)45(33)20-27-12-16-50-27)36(47)40-19-35(46)44-13-2-4-32(44)37(48)49/h1,3,5-9,17-18,23,27,32H,2,4,10-16,19-22H2,(H,40,47)(H,48,49)/t27-,32-/m0/s1
InChIKeyGLGKEXXGLQUOOV-UCGGBYDDSA-N
XLogP4.78
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.21
LogP ≤ 54.78
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]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

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CID 134611040
CID 11686018
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CID 166094939
CID 166094939
CID 513150
CID 513150
CID 10188772
CID 10188772
CID 11845102
CID 11845102
CID 11845261
CID 11845261
CID 11845436
CID 11845436
CID 11845616
CID 11845616
CID 11845617
CID 11845617
CID 11845618
CID 11845618
CID 11845798
CID 11845798

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]pyrrolidine-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]pyrrolidine-2-carboxylic acid (CID 168678413) 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]pyrrolidine-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]pyrrolidine-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]pyrrolidine-2-carboxylic acid is O=C(NCC(=O)N1CCC[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]pyrrolidine-2-carboxylic acid?
The InChIKey is GLGKEXXGLQUOOV-UCGGBYDDSA-N. The full InChI is InChI=1S/C37H40ClFN6O6/c38-26-8-6-25(28(39)18-26)22-51-34-5-1-3-29(42-34)23-10-14-43(15-11-23)21-33-41-30-17-24(7-9-31(30)45(33)20-27-12-16-50-27)36(47)40-19-35(46)44-13-2-4-32(44)37(48)49/h1,3,5-9,17-18,23,27,32H,2,4,10-16,19-22H2,(H,40,47)(H,48,49)/t27-,32-/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]pyrrolidine-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]pyrrolidine-2-carboxylic acid has a molecular weight of 719.21 g/mol, XLogP of 4.78, 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]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 168678413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).