methyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate

C38H42ClFN6O7 — CID 168678416

IUPACmethyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)CNC(=O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C38H42ClFN6O7/c1-51-38(50)33-17-27(47)19-46(33)36(48)18-41-37(49)24-6-8-32-31(15-24)42-34(45(32)20-28-11-14-52-28)21-44-12-9-23(10-13-44)30-3-2-4-35(43-30)53-22-25-5-7-26(39)16-29(25)40/h2-8,15-16,23,27-28,33,47H,9-14,17-22H2,1H3,(H,41,49)/t27-,28-,33-/m0/s1
InChIKeyILIXGQSCFGEDRQ-DRVYDUGISA-N
MW749.24 g/mol
LogP3.84
Rot. Bonds12

About methyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 168678416) has the molecular formula C38H42ClFN6O7 and a molecular weight of 749.24 g/mol. Its IUPAC name is methyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID168678416
Molecular FormulaC38H42ClFN6O7
Molecular Weight749.24 g/mol
Exact Mass748.28
IUPAC Namemethyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)CNC(=O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C38H42ClFN6O7/c1-51-38(50)33-17-27(47)19-46(33)36(48)18-41-37(49)24-6-8-32-31(15-24)42-34(45(32)20-28-11-14-52-28)21-44-12-9-23(10-13-44)30-3-2-4-35(43-30)53-22-25-5-7-26(39)16-29(25)40/h2-8,15-16,23,27-28,33,47H,9-14,17-22H2,1H3,(H,41,49)/t27-,28-,33-/m0/s1
InChIKeyILIXGQSCFGEDRQ-DRVYDUGISA-N
XLogP3.84
TPSA148.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.24
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate (CID 168678416) is methyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CNC(=O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of methyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is ILIXGQSCFGEDRQ-DRVYDUGISA-N. The full InChI is InChI=1S/C38H42ClFN6O7/c1-51-38(50)33-17-27(47)19-46(33)36(48)18-41-37(49)24-6-8-32-31(15-24)42-34(45(32)20-28-11-14-52-28)21-44-12-9-23(10-13-44)30-3-2-4-35(43-30)53-22-25-5-7-26(39)16-29(25)40/h2-8,15-16,23,27-28,33,47H,9-14,17-22H2,1H3,(H,41,49)/t27-,28-,33-/m0/s1.
What are the key properties of methyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 749.24 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-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]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 168678416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).