[2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate

C74H72N6O11 — CID 158375298

IUPAC[2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate
SMILESCCCC(=O)OCC(O)c1ccc2c(c1)[nH]c1c(C(N)=O)ccc(-c3cccc(N4Cc5ccc(C)cc5C4=O)c3C)c12.CCCC(=O)OCC(OC(=O)CCC)c1ccc2c(c1)[nH]c1c(C(N)=O)ccc(-c3cccc(N4Cc5ccc(C)cc5C4=O)c3C)c12
InChIInChI=1S/C39H39N3O6.C35H33N3O5/c1-5-8-34(43)47-21-33(48-35(44)9-6-2)24-14-15-28-31(19-24)41-37-29(38(40)45)17-16-27(36(28)37)26-10-7-11-32(23(26)4)42-20-25-13-12-22(3)18-30(25)39(42)46;1-4-6-31(40)43-18-30(39)21-11-12-25-28(16-21)37-33-26(34(36)41)14-13-24(32(25)33)23-7-5-8-29(20(23)3)38-17-22-10-9-19(2)15-27(22)35(38)42/h7,10-19,33,41H,5-6,8-9,20-21H2,1-4H3,(H2,40,45);5,7-16,30,37,39H,4,6,17-18H2,1-3H3,(H2,36,41)
InChIKeyGVCOWCVERCROOL-UHFFFAOYSA-N
MW1221.42 g/mol
LogP13.83
Rot. Bonds19

About [2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate

[2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate (PubChem CID 158375298) has the molecular formula C74H72N6O11 and a molecular weight of 1221.42 g/mol. Its IUPAC name is [2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate.

Molecular Properties

Compound Name[2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate
PubChem CID158375298
Molecular FormulaC74H72N6O11
Molecular Weight1221.42 g/mol
Exact Mass1220.53
IUPAC Name[2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate
SMILESCCCC(=O)OCC(O)c1ccc2c(c1)[nH]c1c(C(N)=O)ccc(-c3cccc(N4Cc5ccc(C)cc5C4=O)c3C)c12.CCCC(=O)OCC(OC(=O)CCC)c1ccc2c(c1)[nH]c1c(C(N)=O)ccc(-c3cccc(N4Cc5ccc(C)cc5C4=O)c3C)c12
InChIInChI=1S/C39H39N3O6.C35H33N3O5/c1-5-8-34(43)47-21-33(48-35(44)9-6-2)24-14-15-28-31(19-24)41-37-29(38(40)45)17-16-27(36(28)37)26-10-7-11-32(23(26)4)42-20-25-13-12-22(3)18-30(25)39(42)46;1-4-6-31(40)43-18-30(39)21-11-12-25-28(16-21)37-33-26(34(36)41)14-13-24(32(25)33)23-7-5-8-29(20(23)3)38-17-22-10-9-19(2)15-27(22)35(38)42/h7,10-19,33,41H,5-6,8-9,20-21H2,1-4H3,(H2,40,45);5,7-16,30,37,39H,4,6,17-18H2,1-3H3,(H2,36,41)
InChIKeyGVCOWCVERCROOL-UHFFFAOYSA-N
XLogP13.83
TPSA257.51 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.42
LogP ≤ 513.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate with MolForge

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Related Compounds

7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazole-1-carboxamide
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US10266491, Example 16
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3-[8,13-Bis[1,2-bis(naphthalene-2-carbonyloxy)ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 44343248
2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid
CID 171347414
3-[(1Z,4Z,9Z,15Z)-7,12-bis[1,2-bis(naphthalene-2-carbonyloxy)ethyl]-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
CID 16197546
4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-[2-(2-hydroxyethoxy)propan-2-yl]-9H-carbazole-1-carboxamide
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7-(1,2-dihydroxyethyl)-4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide
CID 141621938
ethyl 8-carbamoyl-5-[3-(7-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-carbazole-2-carboxylate
CID 141621983
4-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(hydroxymethyl)-9H-carbazole-1-carboxamide
CID 141622002
7-[2-(2-hydroxyethoxy)propan-2-yl]-4-[2-methyl-3-[3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-9H-carbazole-1-carboxamide
CID 141622027
7-(1,2-dihydroxyethyl)-4-[3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide
CID 141622069
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CID 141622080

Frequently Asked Questions

What is the IUPAC name of [2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate?
The IUPAC name of [2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate (CID 158375298) is [2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate.
What is the SMILES notation for [2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate?
The canonical SMILES for [2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate is CCCC(=O)OCC(O)c1ccc2c(c1)[nH]c1c(C(N)=O)ccc(-c3cccc(N4Cc5ccc(C)cc5C4=O)c3C)c12.CCCC(=O)OCC(OC(=O)CCC)c1ccc2c(c1)[nH]c1c(C(N)=O)ccc(-c3cccc(N4Cc5ccc(C)cc5C4=O)c3C)c12.
What is the InChIKey of [2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate?
The InChIKey is GVCOWCVERCROOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O6.C35H33N3O5/c1-5-8-34(43)47-21-33(48-35(44)9-6-2)24-14-15-28-31(19-24)41-37-29(38(40)45)17-16-27(36(28)37)26-10-7-11-32(23(26)4)42-20-25-13-12-22(3)18-30(25)39(42)46;1-4-6-31(40)43-18-30(39)21-11-12-25-28(16-21)37-33-26(34(36)41)14-13-24(32(25)33)23-7-5-8-29(20(23)3)38-17-22-10-9-19(2)15-27(22)35(38)42/h7,10-19,33,41H,5-6,8-9,20-21H2,1-4H3,(H2,40,45);5,7-16,30,37,39H,4,6,17-18H2,1-3H3,(H2,36,41).
What are the key properties of [2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate?
[2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate has a molecular weight of 1221.42 g/mol, XLogP of 13.83, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butanoyloxy-2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]ethyl] butanoate;[2-[8-carbamoyl-5-[2-methyl-3-(5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]-2-hydroxyethyl] butanoate is sourced from PubChem (CID 158375298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).