methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate

C37H38ClFN2O9 — CID 159711478

IUPACmethyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(C)(NC(=O)OCc1ccccc1)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)CCC(=O)c2ccc(OCCO)c(OC)c2)c1
InChIInChI=1S/C37H38ClFN2O9/c1-36(46,15-14-30(43)25-11-13-31(49-17-16-42)32(19-25)47-3)33-21-26(20-29(40-33)24-10-12-28(39)27(38)18-24)37(2,34(44)48-4)41-35(45)50-22-23-8-6-5-7-9-23/h5-13,18-21,42,46H,14-17,22H2,1-4H3,(H,41,45)
InChIKeyKWVWWEQRBOOUHD-UHFFFAOYSA-N
MW709.17 g/mol
LogP6.11
Rot. Bonds15

About methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate

methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 159711478) has the molecular formula C37H38ClFN2O9 and a molecular weight of 709.17 g/mol. Its IUPAC name is methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID159711478
Molecular FormulaC37H38ClFN2O9
Molecular Weight709.17 g/mol
Exact Mass708.22
IUPAC Namemethyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(C)(NC(=O)OCc1ccccc1)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)CCC(=O)c2ccc(OCCO)c(OC)c2)c1
InChIInChI=1S/C37H38ClFN2O9/c1-36(46,15-14-30(43)25-11-13-31(49-17-16-42)32(19-25)47-3)33-21-26(20-29(40-33)24-10-12-28(39)27(38)18-24)37(2,34(44)48-4)41-35(45)50-22-23-8-6-5-7-9-23/h5-13,18-21,42,46H,14-17,22H2,1-4H3,(H,41,45)
InChIKeyKWVWWEQRBOOUHD-UHFFFAOYSA-N
XLogP6.11
TPSA153.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.17
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159711477
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 161416959
benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 158041779
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 162133384
2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide
CID 159096742
4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-2-yl]carbamate;hydrochloride
CID 159267570
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 159834871
tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 161311680
tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 161485029
4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 160789718
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 160551131
N-[2-[2-(4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]acetamide
CID 153153634

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 159711478) is methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(C)(NC(=O)OCc1ccccc1)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)CCC(=O)c2ccc(OCCO)c(OC)c2)c1.
What is the InChIKey of methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is KWVWWEQRBOOUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClFN2O9/c1-36(46,15-14-30(43)25-11-13-31(49-17-16-42)32(19-25)47-3)33-21-26(20-29(40-33)24-10-12-28(39)27(38)18-24)37(2,34(44)48-4)41-35(45)50-22-23-8-6-5-7-9-23/h5-13,18-21,42,46H,14-17,22H2,1-4H3,(H,41,45).
What are the key properties of methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate?
methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 709.17 g/mol, XLogP of 6.11, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 159711478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).