1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one

C45H74N4O6 — CID 91563707

IUPAC1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one
SMILESCCCCCCCCCCCCn1c(O)c(C)c(/C=C(/c2c(C(CC(C)(C)C)N3CCCC3=O)c(O)n(CCCCCCCC)c2O)N2CCCC2=O)c1O
InChIInChI=1S/C45H74N4O6/c1-7-9-11-13-15-16-17-18-20-21-27-48-41(52)33(3)34(42(48)53)31-35(46-29-23-25-37(46)50)39-40(36(32-45(4,5)6)47-30-24-26-38(47)51)44(55)49(43(39)54)28-22-19-14-12-10-8-2/h31,36,52-55H,7-30,32H2,1-6H3/b35-31-
InChIKeyNVMLKOACKMBBQQ-LLZINOMRSA-N
MW767.11 g/mol
LogP10.92
Rot. Bonds24

About 1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one

1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one (PubChem CID 91563707) has the molecular formula C45H74N4O6 and a molecular weight of 767.11 g/mol. Its IUPAC name is 1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one
PubChem CID91563707
Molecular FormulaC45H74N4O6
Molecular Weight767.11 g/mol
Exact Mass766.56
IUPAC Name1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one
SMILESCCCCCCCCCCCCn1c(O)c(C)c(/C=C(/c2c(C(CC(C)(C)C)N3CCCC3=O)c(O)n(CCCCCCCC)c2O)N2CCCC2=O)c1O
InChIInChI=1S/C45H74N4O6/c1-7-9-11-13-15-16-17-18-20-21-27-48-41(52)33(3)34(42(48)53)31-35(46-29-23-25-37(46)50)39-40(36(32-45(4,5)6)47-30-24-26-38(47)51)44(55)49(43(39)54)28-22-19-14-12-10-8-2/h31,36,52-55H,7-30,32H2,1-6H3/b35-31-
InChIKeyNVMLKOACKMBBQQ-LLZINOMRSA-N
XLogP10.92
TPSA131.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.11
LogP ≤ 510.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[1-[4-Tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one
CID 90780543
1-[1-(4-Tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one
CID 90930885
1-[1-(1-Butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one
CID 91462134

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one (CID 91563707) is 1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one is CCCCCCCCCCCCn1c(O)c(C)c(/C=C(/c2c(C(CC(C)(C)C)N3CCCC3=O)c(O)n(CCCCCCCC)c2O)N2CCCC2=O)c1O.
What is the InChIKey of 1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one?
The InChIKey is NVMLKOACKMBBQQ-LLZINOMRSA-N. The full InChI is InChI=1S/C45H74N4O6/c1-7-9-11-13-15-16-17-18-20-21-27-48-41(52)33(3)34(42(48)53)31-35(46-29-23-25-37(46)50)39-40(36(32-45(4,5)6)47-30-24-26-38(47)51)44(55)49(43(39)54)28-22-19-14-12-10-8-2/h31,36,52-55H,7-30,32H2,1-6H3/b35-31-.
What are the key properties of 1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one?
1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one has a molecular weight of 767.11 g/mol, XLogP of 10.92, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one is sourced from PubChem (CID 91563707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).