(2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid

C38H40ClF3N6O6 — CID 168678419

IUPAC(2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1)C(=O)N1CC(F)(F)C[C@H]1C(=O)O
InChIInChI=1S/C38H40ClF3N6O6/c1-22(36(50)48-21-38(41,42)17-32(48)37(51)52)43-35(49)24-6-8-31-30(15-24)44-33(47(31)18-27-11-14-53-27)19-46-12-9-23(10-13-46)29-3-2-4-34(45-29)54-20-25-5-7-26(39)16-28(25)40/h2-8,15-16,22-23,27,32H,9-14,17-21H2,1H3,(H,43,49)(H,51,52)/t22-,27-,32-/m0/s1
InChIKeyJVGFHAFUDBONQR-WIZSIZJLSA-N
MW769.22 g/mol
LogP5.41
Rot. Bonds12

About (2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid

(2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid (PubChem CID 168678419) has the molecular formula C38H40ClF3N6O6 and a molecular weight of 769.22 g/mol. Its IUPAC name is (2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid
PubChem CID168678419
Molecular FormulaC38H40ClF3N6O6
Molecular Weight769.22 g/mol
Exact Mass768.26
IUPAC Name(2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1)C(=O)N1CC(F)(F)C[C@H]1C(=O)O
InChIInChI=1S/C38H40ClF3N6O6/c1-22(36(50)48-21-38(41,42)17-32(48)37(51)52)43-35(49)24-6-8-31-30(15-24)44-33(47(31)18-27-11-14-53-27)19-46-12-9-23(10-13-46)29-3-2-4-34(45-29)54-20-25-5-7-26(39)16-28(25)40/h2-8,15-16,22-23,27,32H,9-14,17-21H2,1H3,(H,43,49)(H,51,52)/t22-,27-,32-/m0/s1
InChIKeyJVGFHAFUDBONQR-WIZSIZJLSA-N
XLogP5.41
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.22
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid (CID 168678419) is (2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid is C[C@H](NC(=O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1)C(=O)N1CC(F)(F)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid?
The InChIKey is JVGFHAFUDBONQR-WIZSIZJLSA-N. The full InChI is InChI=1S/C38H40ClF3N6O6/c1-22(36(50)48-21-38(41,42)17-32(48)37(51)52)43-35(49)24-6-8-31-30(15-24)44-33(47(31)18-27-11-14-53-27)19-46-12-9-23(10-13-46)29-3-2-4-34(45-29)54-20-25-5-7-26(39)16-28(25)40/h2-8,15-16,22-23,27,32H,9-14,17-21H2,1H3,(H,43,49)(H,51,52)/t22-,27-,32-/m0/s1.
What are the key properties of (2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid?
(2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid has a molecular weight of 769.22 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]-4,4-difluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 168678419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).