(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide

C40H49N3O6 — CID 91931545

IUPAC(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide
SMILESCc1c(/C=C/CCCC(=O)NCCCNCCCNC(=O)CCC/C=C/c2c(C)c(O)c3ccccc3c2O)c(O)c2ccccc2c1O
InChIInChI=1S/C40H49N3O6/c1-27-29(39(48)33-19-11-9-17-31(33)37(27)46)15-5-3-7-21-35(44)42-25-13-23-41-24-14-26-43-36(45)22-8-4-6-16-30-28(2)38(47)32-18-10-12-20-34(32)40(30)49/h5-6,9-12,15-20,41,46-49H,3-4,7-8,13-14,21-26H2,1-2H3,(H,42,44)(H,43,45)/b15-5+,16-6+
InChIKeyRRXBIHWLRZYNDJ-IAGONARPSA-N
MW667.85 g/mol
LogP7.10
Rot. Bonds18

About (E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide

(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide (PubChem CID 91931545) has the molecular formula C40H49N3O6 and a molecular weight of 667.85 g/mol. Its IUPAC name is (E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide.

Molecular Properties

Compound Name(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide
PubChem CID91931545
Molecular FormulaC40H49N3O6
Molecular Weight667.85 g/mol
Exact Mass667.36
IUPAC Name(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide
SMILESCc1c(/C=C/CCCC(=O)NCCCNCCCNC(=O)CCC/C=C/c2c(C)c(O)c3ccccc3c2O)c(O)c2ccccc2c1O
InChIInChI=1S/C40H49N3O6/c1-27-29(39(48)33-19-11-9-17-31(33)37(27)46)15-5-3-7-21-35(44)42-25-13-23-41-24-14-26-43-36(45)22-8-4-6-16-30-28(2)38(47)32-18-10-12-20-34(32)40(30)49/h5-6,9-12,15-20,41,46-49H,3-4,7-8,13-14,21-26H2,1-2H3,(H,42,44)(H,43,45)/b15-5+,16-6+
InChIKeyRRXBIHWLRZYNDJ-IAGONARPSA-N
XLogP7.10
TPSA151.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 57.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide with MolForge

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Related Compounds

2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol
CID 91097047
2-(3-aminoprop-1-enyl)-3-methylnaphthalene-1,4-diol
CID 90809969
N-[(E)-4-phenylbut-3-enyl]pentanamide
CID 110667590
(E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid
CID 82293705
ethane;N-(3-phenylpropyl)-3-(3-phenylpropylamino)propanamide
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tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
N-[3-(ethylamino)propyl]-4-(1H-indol-3-yl)butanamide
CID 43601757
3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-[4-[3-[3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoylamino]propylamino]butyl]propanamide
CID 57076113
N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide
CID 164614008
(Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide
CID 149363238
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
3-(4-hydroxyphenyl)-N-[3-[4-[3-[3-(4-hydroxyphenyl)propanoylamino]propylamino]butylamino]propyl]propanamide
CID 101370520

Frequently Asked Questions

What is the IUPAC name of (E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide?
The IUPAC name of (E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide (CID 91931545) is (E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide.
What is the SMILES notation for (E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide?
The canonical SMILES for (E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide is Cc1c(/C=C/CCCC(=O)NCCCNCCCNC(=O)CCC/C=C/c2c(C)c(O)c3ccccc3c2O)c(O)c2ccccc2c1O.
What is the InChIKey of (E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide?
The InChIKey is RRXBIHWLRZYNDJ-IAGONARPSA-N. The full InChI is InChI=1S/C40H49N3O6/c1-27-29(39(48)33-19-11-9-17-31(33)37(27)46)15-5-3-7-21-35(44)42-25-13-23-41-24-14-26-43-36(45)22-8-4-6-16-30-28(2)38(47)32-18-10-12-20-34(32)40(30)49/h5-6,9-12,15-20,41,46-49H,3-4,7-8,13-14,21-26H2,1-2H3,(H,42,44)(H,43,45)/b15-5+,16-6+.
What are the key properties of (E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide?
(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide has a molecular weight of 667.85 g/mol, XLogP of 7.10, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-N-[3-[3-[[(E)-6-(1,4-dihydroxy-3-methylnaphthalen-2-yl)hex-5-enoyl]amino]propylamino]propyl]hex-5-enamide is sourced from PubChem (CID 91931545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).