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

C95H103Cl3F3N7O21 — CID 160574030

IUPAC2-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
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.COc1cc(C(=O)CCC(C)(O)c2cc(C(N)C(=O)O)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1.COc1cc(C(=O)CCC(C)(O)c2cc(C(NC(=O)OC(C)(C)C)C(N)=O)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1
InChIInChI=1S/C34H38ClFN2O8.C33H37ClFN3O7.C28H28ClFN2O6/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;1-32(2,3)45-31(41)38-29(30(36)40)20-15-24(18-6-10-23(35)22(34)14-18)37-28(17-20)33(4,42)13-12-25(39)19-7-11-26(27(16-19)43-5)44-21-8-9-21;1-28(36,10-9-22(33)16-4-8-23(24(13-16)37-2)38-18-5-6-18)25-14-17(26(31)27(34)35)12-21(32-25)15-3-7-20(30)19(29)11-15/h7-8,11-12,15-18,22,30,42H,9-10,13-14H2,1-6H3,(H,38,41);6-7,10-11,14-17,21,29,42H,8-9,12-13H2,1-5H3,(H2,36,40)(H,38,41);3-4,7-8,11-14,18,26,36H,5-6,9-10,31H2,1-2H3,(H,34,35)
InChIKeyRAXKFZHSPNUUSK-UHFFFAOYSA-N
MW1842.25 g/mol
LogP17.76
Rot. Bonds35

About 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

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 (PubChem CID 160574030) has the molecular formula C95H103Cl3F3N7O21 and a molecular weight of 1842.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID160574030
Molecular FormulaC95H103Cl3F3N7O21
Molecular Weight1842.25 g/mol
Exact Mass1839.62
IUPAC Name2-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
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.COc1cc(C(=O)CCC(C)(O)c2cc(C(N)C(=O)O)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1.COc1cc(C(=O)CCC(C)(O)c2cc(C(NC(=O)OC(C)(C)C)C(N)=O)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1
InChIInChI=1S/C34H38ClFN2O8.C33H37ClFN3O7.C28H28ClFN2O6/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;1-32(2,3)45-31(41)38-29(30(36)40)20-15-24(18-6-10-23(35)22(34)14-18)37-28(17-20)33(4,42)13-12-25(39)19-7-11-26(27(16-19)43-5)44-21-8-9-21;1-28(36,10-9-22(33)16-4-8-23(24(13-16)37-2)38-18-5-6-18)25-14-17(26(31)27(34)35)12-21(32-25)15-3-7-20(30)19(29)11-15/h7-8,11-12,15-18,22,30,42H,9-10,13-14H2,1-6H3,(H,38,41);6-7,10-11,14-17,21,29,42H,8-9,12-13H2,1-5H3,(H2,36,40)(H,38,41);3-4,7-8,11-14,18,26,36H,5-6,9-10,31H2,1-2H3,(H,34,35)
InChIKeyRAXKFZHSPNUUSK-UHFFFAOYSA-N
XLogP17.76
TPSA415.32 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001842.25
LogP ≤ 517.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.COc1cc(C(=O)CCC(C)(O)c2cc(C(N)C(=O)O)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1.COc1cc(C(=O)CCC(C)(O)c2cc(C(NC(=O)OC(C)(C)C)C(N)=O)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1.
What is the InChIKey of 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?
The InChIKey is RAXKFZHSPNUUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClFN2O8.C33H37ClFN3O7.C28H28ClFN2O6/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;1-32(2,3)45-31(41)38-29(30(36)40)20-15-24(18-6-10-23(35)22(34)14-18)37-28(17-20)33(4,42)13-12-25(39)19-7-11-26(27(16-19)43-5)44-21-8-9-21;1-28(36,10-9-22(33)16-4-8-23(24(13-16)37-2)38-18-5-6-18)25-14-17(26(31)27(34)35)12-21(32-25)15-3-7-20(30)19(29)11-15/h7-8,11-12,15-18,22,30,42H,9-10,13-14H2,1-6H3,(H,38,41);6-7,10-11,14-17,21,29,42H,8-9,12-13H2,1-5H3,(H2,36,40)(H,38,41);3-4,7-8,11-14,18,26,36H,5-6,9-10,31H2,1-2H3,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 1842.25 g/mol, XLogP of 17.76, 35 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160574030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).