(2S,4R)-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-hydroxypyrrolidine-2-carboxylic acid

C38H42ClFN6O7 — CID 168678410

IUPAC(2S,4R)-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-hydroxypyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C38H42ClFN6O7/c1-22(37(49)46-18-27(47)17-33(46)38(50)51)41-36(48)24-6-8-32-31(15-24)42-34(45(32)19-28-11-14-52-28)20-44-12-9-23(10-13-44)30-3-2-4-35(43-30)53-21-25-5-7-26(39)16-29(25)40/h2-8,15-16,22-23,27-28,33,47H,9-14,17-21H2,1H3,(H,41,48)(H,50,51)/t22-,27+,28-,33-/m0/s1
InChIKeyKUTOSNQDWXANGG-XSKREZJSSA-N
MW749.24 g/mol
LogP4.14
Rot. Bonds12

About (2S,4R)-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-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-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-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 168678410) has the molecular formula C38H42ClFN6O7 and a molecular weight of 749.24 g/mol. Its IUPAC name is (2S,4R)-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-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-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-hydroxypyrrolidine-2-carboxylic acid
PubChem CID168678410
Molecular FormulaC38H42ClFN6O7
Molecular Weight749.24 g/mol
Exact Mass748.28
IUPAC Name(2S,4R)-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-hydroxypyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C38H42ClFN6O7/c1-22(37(49)46-18-27(47)17-33(46)38(50)51)41-36(48)24-6-8-32-31(15-24)42-34(45(32)19-28-11-14-52-28)20-44-12-9-23(10-13-44)30-3-2-4-35(43-30)53-21-25-5-7-26(39)16-29(25)40/h2-8,15-16,22-23,27-28,33,47H,9-14,17-21H2,1H3,(H,41,48)(H,50,51)/t22-,27+,28-,33-/m0/s1
InChIKeyKUTOSNQDWXANGG-XSKREZJSSA-N
XLogP4.14
TPSA159.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.24
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-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-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-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-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-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-hydroxypyrrolidine-2-carboxylic acid (CID 168678410) is (2S,4R)-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-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-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-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-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-hydroxypyrrolidine-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)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-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-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is KUTOSNQDWXANGG-XSKREZJSSA-N. The full InChI is InChI=1S/C38H42ClFN6O7/c1-22(37(49)46-18-27(47)17-33(46)38(50)51)41-36(48)24-6-8-32-31(15-24)42-34(45(32)19-28-11-14-52-28)20-44-12-9-23(10-13-44)30-3-2-4-35(43-30)53-21-25-5-7-26(39)16-29(25)40/h2-8,15-16,22-23,27-28,33,47H,9-14,17-21H2,1H3,(H,41,48)(H,50,51)/t22-,27+,28-,33-/m0/s1.
What are the key properties of (2S,4R)-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-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-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-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 749.24 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-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-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 168678410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).