6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid

C31H38N2O11 — CID 158835095

IUPAC6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid
SMILESNC(=O)C(CC(=O)CCCc1ccc(O)c(O)c1)CC(=O)C(CC(=O)O)CC(=O)CCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C31H38N2O11/c32-31(44)21(15-22(34)3-1-2-18-4-7-24(36)27(39)12-18)16-26(38)20(17-30(42)43)14-23(35)6-9-29(41)33-11-10-19-5-8-25(37)28(40)13-19/h4-5,7-8,12-13,20-21,36-37,39-40H,1-3,6,9-11,14-17H2,(H2,32,44)(H,33,41)(H,42,43)
InChIKeyXJOVTWKHBFOBJS-UHFFFAOYSA-N
MW614.65 g/mol
LogP2.04
Rot. Bonds20

About 6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid

6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid (PubChem CID 158835095) has the molecular formula C31H38N2O11 and a molecular weight of 614.65 g/mol. Its IUPAC name is 6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid.

Molecular Properties

Compound Name6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid
PubChem CID158835095
Molecular FormulaC31H38N2O11
Molecular Weight614.65 g/mol
Exact Mass614.25
IUPAC Name6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid
SMILESNC(=O)C(CC(=O)CCCc1ccc(O)c(O)c1)CC(=O)C(CC(=O)O)CC(=O)CCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C31H38N2O11/c32-31(44)21(15-22(34)3-1-2-18-4-7-24(36)27(39)12-18)16-26(38)20(17-30(42)43)14-23(35)6-9-29(41)33-11-10-19-5-8-25(37)28(40)13-19/h4-5,7-8,12-13,20-21,36-37,39-40H,1-3,6,9-11,14-17H2,(H2,32,44)(H,33,41)(H,42,43)
InChIKeyXJOVTWKHBFOBJS-UHFFFAOYSA-N
XLogP2.04
TPSA241.62 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 52.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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CID 90161790
benzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate
CID 159372152
10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium
CID 155518953
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide
CID 52918176
3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid
CID 158088884
4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid
CID 174874928
2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid
CID 159921575
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862
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CID 165070846
(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
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CID 91123164

Frequently Asked Questions

What is the IUPAC name of 6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid?
The IUPAC name of 6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid (CID 158835095) is 6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid.
What is the SMILES notation for 6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid?
The canonical SMILES for 6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid is NC(=O)C(CC(=O)CCCc1ccc(O)c(O)c1)CC(=O)C(CC(=O)O)CC(=O)CCC(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of 6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid?
The InChIKey is XJOVTWKHBFOBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O11/c32-31(44)21(15-22(34)3-1-2-18-4-7-24(36)27(39)12-18)16-26(38)20(17-30(42)43)14-23(35)6-9-29(41)33-11-10-19-5-8-25(37)28(40)13-19/h4-5,7-8,12-13,20-21,36-37,39-40H,1-3,6,9-11,14-17H2,(H2,32,44)(H,33,41)(H,42,43).
What are the key properties of 6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid?
6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid has a molecular weight of 614.65 g/mol, XLogP of 2.04, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid is sourced from PubChem (CID 158835095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).