8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid

C84H142N4O24 — CID 159110593

IUPAC8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCC(C)C.C=C(C)C(=O)OCCNC(C)(C)C.C=CC(=O)O.C=CN1CCCC1=O.CCCCOC(=O)/C=C\C(C)=O.CCCCOC(=O)C(C)C(CC(C)(CC(CC(CC(C)(CC(C)(C)C(=O)OCCNC(C)(C)C)C(=O)OC)C(=O)O)N1CCCC1=O)C(=O)OCC(C)C)C(C)=O
InChIInChI=1S/C43H74N2O12.C10H19NO2.C9H14O3.C8H14O2.C6H9NO.C5H8O2.C3H4O2/c1-14-15-20-55-36(50)29(4)33(30(5)46)25-42(11,39(53)57-26-28(2)3)24-32(45-19-16-17-34(45)47)22-31(35(48)49)23-43(12,38(52)54-13)27-41(9,10)37(51)56-21-18-44-40(6,7)8;1-8(2)9(12)13-7-6-11-10(3,4)5;1-3-4-7-12-9(11)6-5-8(2)10;1-6(2)5-10-8(9)7(3)4;1-2-7-5-3-4-6(7)8;1-4(2)5(6)7-3;1-2-3(4)5/h28-29,31-33,44H,14-27H2,1-13H3,(H,48,49);11H,1,6-7H2,2-5H3;5-6H,3-4,7H2,1-2H3;6H,3,5H2,1-2,4H3;2H,1,3-5H2;1H2,2-3H3;2H,1H2,(H,4,5)/b;;6-5-;;;;
InChIKeyKEKYEXCUMWCUFH-JORHHAHSSA-N
MW1592.06 g/mol
LogP12.63
Rot. Bonds41

About 8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid

8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid (PubChem CID 159110593) has the molecular formula C84H142N4O24 and a molecular weight of 1592.06 g/mol. Its IUPAC name is 8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid
PubChem CID159110593
Molecular FormulaC84H142N4O24
Molecular Weight1592.06 g/mol
Exact Mass1591.00
IUPAC Name8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCC(C)C.C=C(C)C(=O)OCCNC(C)(C)C.C=CC(=O)O.C=CN1CCCC1=O.CCCCOC(=O)/C=C\C(C)=O.CCCCOC(=O)C(C)C(CC(C)(CC(CC(CC(C)(CC(C)(C)C(=O)OCCNC(C)(C)C)C(=O)OC)C(=O)O)N1CCCC1=O)C(=O)OCC(C)C)C(C)=O
InChIInChI=1S/C43H74N2O12.C10H19NO2.C9H14O3.C8H14O2.C6H9NO.C5H8O2.C3H4O2/c1-14-15-20-55-36(50)29(4)33(30(5)46)25-42(11,39(53)57-26-28(2)3)24-32(45-19-16-17-34(45)47)22-31(35(48)49)23-43(12,38(52)54-13)27-41(9,10)37(51)56-21-18-44-40(6,7)8;1-8(2)9(12)13-7-6-11-10(3,4)5;1-3-4-7-12-9(11)6-5-8(2)10;1-6(2)5-10-8(9)7(3)4;1-2-7-5-3-4-6(7)8;1-4(2)5(6)7-3;1-2-3(4)5/h28-29,31-33,44H,14-27H2,1-13H3,(H,48,49);11H,1,6-7H2,2-5H3;5-6H,3-4,7H2,1-2H3;6H,3,5H2,1-2,4H3;2H,1,3-5H2;1H2,2-3H3;2H,1H2,(H,4,5)/b;;6-5-;;;;
InChIKeyKEKYEXCUMWCUFH-JORHHAHSSA-N
XLogP12.63
TPSA383.82 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds41
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001592.06
LogP ≤ 512.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid?
The IUPAC name of 8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid (CID 159110593) is 8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for 8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid?
The canonical SMILES for 8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid is C=C(C)C(=O)OC.C=C(C)C(=O)OCC(C)C.C=C(C)C(=O)OCCNC(C)(C)C.C=CC(=O)O.C=CN1CCCC1=O.CCCCOC(=O)/C=C\C(C)=O.CCCCOC(=O)C(C)C(CC(C)(CC(CC(CC(C)(CC(C)(C)C(=O)OCCNC(C)(C)C)C(=O)OC)C(=O)O)N1CCCC1=O)C(=O)OCC(C)C)C(C)=O.
What is the InChIKey of 8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid?
The InChIKey is KEKYEXCUMWCUFH-JORHHAHSSA-N. The full InChI is InChI=1S/C43H74N2O12.C10H19NO2.C9H14O3.C8H14O2.C6H9NO.C5H8O2.C3H4O2/c1-14-15-20-55-36(50)29(4)33(30(5)46)25-42(11,39(53)57-26-28(2)3)24-32(45-19-16-17-34(45)47)22-31(35(48)49)23-43(12,38(52)54-13)27-41(9,10)37(51)56-21-18-44-40(6,7)8;1-8(2)9(12)13-7-6-11-10(3,4)5;1-3-4-7-12-9(11)6-5-8(2)10;1-6(2)5-10-8(9)7(3)4;1-2-7-5-3-4-6(7)8;1-4(2)5(6)7-3;1-2-3(4)5/h28-29,31-33,44H,14-27H2,1-13H3,(H,48,49);11H,1,6-7H2,2-5H3;5-6H,3-4,7H2,1-2H3;6H,3,5H2,1-2,4H3;2H,1,3-5H2;1H2,2-3H3;2H,1H2,(H,4,5)/b;;6-5-;;;;.
What are the key properties of 8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid?
8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid has a molecular weight of 1592.06 g/mol, XLogP of 12.63, 41 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-10-butoxy-2-[5-[2-(tert-butylamino)ethoxy]-2-methoxycarbonyl-2,4,4-trimethyl-5-oxopentyl]-6,9-dimethyl-6-(2-methylpropoxycarbonyl)-10-oxo-4-(2-oxopyrrolidin-1-yl)decanoic acid;2-(tert-butylamino)ethyl 2-methylprop-2-enoate;butyl (Z)-4-oxopent-2-enoate;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 159110593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).