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

C38H40FN7O7 — CID 168678409

IUPAC(2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(C3CCN(Cc4nc5cc(C(=O)NCC(=O)N6C[C@@H](O)C[C@H]6C(=O)O)ccc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C38H40FN7O7/c39-29-14-23(17-40)4-5-26(29)22-53-35-3-1-2-30(43-35)24-8-11-44(12-9-24)21-34-42-31-15-25(6-7-32(31)45(34)20-28-10-13-52-28)37(49)41-18-36(48)46-19-27(47)16-33(46)38(50)51/h1-7,14-15,24,27-28,33,47H,8-13,16,18-22H2,(H,41,49)(H,50,51)/t27-,28-,33-/m0/s1
InChIKeyAMCICHQJACGRJB-DRVYDUGISA-N
MW725.78 g/mol
LogP2.97
Rot. Bonds12

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

(2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 168678409) has the molecular formula C38H40FN7O7 and a molecular weight of 725.78 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID168678409
Molecular FormulaC38H40FN7O7
Molecular Weight725.78 g/mol
Exact Mass725.30
IUPAC Name(2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(C3CCN(Cc4nc5cc(C(=O)NCC(=O)N6C[C@@H](O)C[C@H]6C(=O)O)ccc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C38H40FN7O7/c39-29-14-23(17-40)4-5-26(29)22-53-35-3-1-2-30(43-35)24-8-11-44(12-9-24)21-34-42-31-15-25(6-7-32(31)45(34)20-28-10-13-52-28)37(49)41-18-36(48)46-19-27(47)16-33(46)38(50)51/h1-7,14-15,24,27-28,33,47H,8-13,16,18-22H2,(H,41,49)(H,50,51)/t27-,28-,33-/m0/s1
InChIKeyAMCICHQJACGRJB-DRVYDUGISA-N
XLogP2.97
TPSA183.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.78
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]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,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 168678409) is (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5cc(C(=O)NCC(=O)N6C[C@@H](O)C[C@H]6C(=O)O)ccc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.
What is the InChIKey of (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is AMCICHQJACGRJB-DRVYDUGISA-N. The full InChI is InChI=1S/C38H40FN7O7/c39-29-14-23(17-40)4-5-26(29)22-53-35-3-1-2-30(43-35)24-8-11-44(12-9-24)21-34-42-31-15-25(6-7-32(31)45(34)20-28-10-13-52-28)37(49)41-18-36(48)46-19-27(47)16-33(46)38(50)51/h1-7,14-15,24,27-28,33,47H,8-13,16,18-22H2,(H,41,49)(H,50,51)/t27-,28-,33-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 725.78 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 168678409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).