2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid

C32H33NO10 — CID 139212548

IUPAC2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid
SMILESCC(C)C(=O)OCC(C)(COC(=O)CCC(=O)OCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12)C(=O)O
InChIInChI=1S/C32H33NO10/c1-17(2)29(38)43-15-31(3,30(39)40)14-41-22(34)12-13-23(35)42-16-32-20-10-6-4-8-18(20)24(19-9-5-7-11-21(19)32)25-26(32)28(37)33-27(25)36/h4-11,17,24-26H,12-16H2,1-3H3,(H,39,40)(H,33,36,37)
InChIKeyYLDPWTLFGLYNDQ-UHFFFAOYSA-N
MW591.61 g/mol
LogP2.48
Rot. Bonds11

About 2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid

2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid (PubChem CID 139212548) has the molecular formula C32H33NO10 and a molecular weight of 591.61 g/mol. Its IUPAC name is 2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid.

Molecular Properties

Compound Name2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid
PubChem CID139212548
Molecular FormulaC32H33NO10
Molecular Weight591.61 g/mol
Exact Mass591.21
IUPAC Name2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid
SMILESCC(C)C(=O)OCC(C)(COC(=O)CCC(=O)OCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12)C(=O)O
InChIInChI=1S/C32H33NO10/c1-17(2)29(38)43-15-31(3,30(39)40)14-41-22(34)12-13-23(35)42-16-32-20-10-6-4-8-18(20)24(19-9-5-7-11-21(19)32)25-26(32)28(37)33-27(25)36/h4-11,17,24-26H,12-16H2,1-3H3,(H,39,40)(H,33,36,37)
InChIKeyYLDPWTLFGLYNDQ-UHFFFAOYSA-N
XLogP2.48
TPSA162.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.61
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid with MolForge

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Related Compounds

1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 15475038
(15S,19S)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102044844
4-O-[3-(2-hydroxy-2-phenylethoxy)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 1-O-(2H-triazol-4-ylmethyl) butanedioate
CID 139212547
7-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 5-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione
CID 161207053
1-O-(anthracen-9-ylmethyl) 7-O-tert-butyl 3-O-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methyl] 5-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,1,3,5-tetramethyloctane-1,3,5,7-tetracarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-[2-hydroxy-3-(6-hydroxynaphthalene-2-carbonyl)oxypropyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate;5-O-(anthracen-9-ylmethyl) 1-O-tert-butyl 3-O-(oxiran-2-ylmethyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate;6-hydroxynaphthalene-2-carboxylic acid;pyrrole-2,5-dione
CID 157331188
2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid
CID 3017743
[9-(2-methylpropanoyloxymethyl)fluoren-9-yl]methyl 2-methylpropanoate
CID 126613610
(15S,19R)-1-(hydroxymethyl)-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7375174
1-(hydroxymethyl)-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 5182529
[3-(ethylamino)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 2-methylpropanoate
CID 140728849
4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate
CID 138566980
[1-[(E)-[1-(2-methylpropanoyloxy)-1-phenylethyl]diazenyl]-1-phenylethyl] 2-methylpropanoate
CID 15577795

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid?
The IUPAC name of 2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid (CID 139212548) is 2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid.
What is the SMILES notation for 2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid?
The canonical SMILES for 2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid is CC(C)C(=O)OCC(C)(COC(=O)CCC(=O)OCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12)C(=O)O.
What is the InChIKey of 2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid?
The InChIKey is YLDPWTLFGLYNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO10/c1-17(2)29(38)43-15-31(3,30(39)40)14-41-22(34)12-13-23(35)42-16-32-20-10-6-4-8-18(20)24(19-9-5-7-11-21(19)32)25-26(32)28(37)33-27(25)36/h4-11,17,24-26H,12-16H2,1-3H3,(H,39,40)(H,33,36,37).
What are the key properties of 2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid?
2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid has a molecular weight of 591.61 g/mol, XLogP of 2.48, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxy]-4-oxobutanoyl]oxymethyl]-2-methyl-3-(2-methylpropanoyloxy)propanoic acid is sourced from PubChem (CID 139212548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).