methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C34H38ClFN2O8 — CID 158359122

IUPACmethyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)CCC(=O)c2ccc(OC3CC3)c(OC)c2)c1
InChIInChI=1S/C34H38ClFN2O8/c1-33(2,3)46-32(41)38-30(31(40)44-6)21-16-25(19-7-11-24(36)23(35)15-19)37-29(18-21)34(4,42)14-13-26(39)20-8-12-27(28(17-20)43-5)45-22-9-10-22/h7-8,11-12,15-18,22,30,42H,9-10,13-14H2,1-6H3,(H,38,41)
InChIKeyIMQRISBUUNJJMO-UHFFFAOYSA-N
MW657.14 g/mol
LogP6.70
Rot. Bonds12

About methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 158359122) has the molecular formula C34H38ClFN2O8 and a molecular weight of 657.14 g/mol. Its IUPAC name is methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID158359122
Molecular FormulaC34H38ClFN2O8
Molecular Weight657.14 g/mol
Exact Mass656.23
IUPAC Namemethyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)CCC(=O)c2ccc(OC3CC3)c(OC)c2)c1
InChIInChI=1S/C34H38ClFN2O8/c1-33(2,3)46-32(41)38-30(31(40)44-6)21-16-25(19-7-11-24(36)23(35)15-19)37-29(18-21)34(4,42)14-13-26(39)20-8-12-27(28(17-20)43-5)45-22-9-10-22/h7-8,11-12,15-18,22,30,42H,9-10,13-14H2,1-6H3,(H,38,41)
InChIKeyIMQRISBUUNJJMO-UHFFFAOYSA-N
XLogP6.70
TPSA133.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.14
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

2-amino-2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]acetic acid;tert-butyl N-[2-amino-1-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-oxoethyl]carbamate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 160574030
2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]pyridine-4-carboxamide
CID 159152793
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 160551131
4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 146758647
methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 139444328
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-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-cyclopropyl-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxybutan-1-one;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-cyclopropyl-4-(4-cyclopropyloxy-3-methoxyphenyl)-1-hydroxy-4-oxobutyl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[4-(4-cyclopropyloxy-3-methoxyphenyl)-4-oxobutanoyl]-4-pyridinyl]propan-2-yl]carbamate
CID 159715533
4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 160928675
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 162133384
benzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate
CID 158163229
2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide
CID 159096742

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 158359122) is methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)C(NC(=O)OC(C)(C)C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)CCC(=O)c2ccc(OC3CC3)c(OC)c2)c1.
What is the InChIKey of methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is IMQRISBUUNJJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClFN2O8/c1-33(2,3)46-32(41)38-30(31(40)44-6)21-16-25(19-7-11-24(36)23(35)15-19)37-29(18-21)34(4,42)14-13-26(39)20-8-12-27(28(17-20)43-5)45-22-9-10-22/h7-8,11-12,15-18,22,30,42H,9-10,13-14H2,1-6H3,(H,38,41).
What are the key properties of methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 657.14 g/mol, XLogP of 6.70, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 158359122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).