(2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C37H40ClFN6O7 — CID 168678355

IUPAC(2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1C[C@H](O)C[C@H]1C(=O)O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2CC1CCO1
InChIInChI=1S/C37H40ClFN6O7/c38-25-6-4-24(28(39)15-25)21-52-34-3-1-2-29(42-34)22-8-11-43(12-9-22)20-33-41-30-14-23(5-7-31(30)44(33)19-27-10-13-51-27)36(48)40-17-35(47)45-18-26(46)16-32(45)37(49)50/h1-7,14-15,22,26-27,32,46H,8-13,16-21H2,(H,40,48)(H,49,50)/t26-,27?,32+/m1/s1
InChIKeyQOCYISJFQNNAPV-SURJGROGSA-N
MW735.21 g/mol
LogP3.75
Rot. Bonds12

About (2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 168678355) has the molecular formula C37H40ClFN6O7 and a molecular weight of 735.21 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID168678355
Molecular FormulaC37H40ClFN6O7
Molecular Weight735.21 g/mol
Exact Mass734.26
IUPAC Name(2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1C[C@H](O)C[C@H]1C(=O)O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2CC1CCO1
InChIInChI=1S/C37H40ClFN6O7/c38-25-6-4-24(28(39)15-25)21-52-34-3-1-2-29(42-34)22-8-11-43(12-9-22)20-33-41-30-14-23(5-7-31(30)44(33)19-27-10-13-51-27)36(48)40-17-35(47)45-18-26(46)16-32(45)37(49)50/h1-7,14-15,22,26-27,32,46H,8-13,16-21H2,(H,40,48)(H,49,50)/t26-,27?,32+/m1/s1
InChIKeyQOCYISJFQNNAPV-SURJGROGSA-N
XLogP3.75
TPSA159.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.21
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 168678355) is (2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(NCC(=O)N1C[C@H](O)C[C@H]1C(=O)O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2CC1CCO1.
What is the InChIKey of (2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is QOCYISJFQNNAPV-SURJGROGSA-N. The full InChI is InChI=1S/C37H40ClFN6O7/c38-25-6-4-24(28(39)15-25)21-52-34-3-1-2-29(42-34)22-8-11-43(12-9-22)20-33-41-30-14-23(5-7-31(30)44(33)19-27-10-13-51-27)36(48)40-17-35(47)45-18-26(46)16-32(45)37(49)50/h1-7,14-15,22,26-27,32,46H,8-13,16-21H2,(H,40,48)(H,49,50)/t26-,27?,32+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 735.21 g/mol, XLogP of 3.75, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 168678355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).