1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]-N-[(4-hex-1-en-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C31H41N3O3 — CID 168901213

IUPAC1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]-N-[(4-hex-1-en-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESC=CC1=C(C=C)C(=O)N(C(C(=O)N2CCCC2C(=O)NCc2ccc(C(=C)CCCC)cc2)C(C)C)C1
InChIInChI=1S/C31H41N3O3/c1-7-10-12-22(6)25-16-14-23(15-17-25)19-32-29(35)27-13-11-18-33(27)31(37)28(21(4)5)34-20-24(8-2)26(9-3)30(34)36/h8-9,14-17,21,27-28H,2-3,6-7,10-13,18-20H2,1,4-5H3,(H,32,35)
InChIKeyPABCVNNLWFAGDR-UHFFFAOYSA-N
MW503.69 g/mol
LogP5.03
Rot. Bonds12

About 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]-N-[(4-hex-1-en-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]-N-[(4-hex-1-en-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 168901213) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]-N-[(4-hex-1-en-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]-N-[(4-hex-1-en-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID168901213
Molecular FormulaC31H41N3O3
Molecular Weight503.69 g/mol
Exact Mass503.31
IUPAC Name1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]-N-[(4-hex-1-en-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESC=CC1=C(C=C)C(=O)N(C(C(=O)N2CCCC2C(=O)NCc2ccc(C(=C)CCCC)cc2)C(C)C)C1
InChIInChI=1S/C31H41N3O3/c1-7-10-12-22(6)25-16-14-23(15-17-25)19-32-29(35)27-13-11-18-33(27)31(37)28(21(4)5)34-20-24(8-2)26(9-3)30(34)36/h8-9,14-17,21,27-28H,2-3,6-7,10-13,18-20H2,1,4-5H3,(H,32,35)
InChIKeyPABCVNNLWFAGDR-UHFFFAOYSA-N
XLogP5.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine
CID 168903028
N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 168901734
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol
CID 177181688
1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 59075490
[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride
CID 174645168
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(ethylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657054
(2S)-1-(2-methylpropanoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 94592974
N-benzyl-1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxamide
CID 110625860
2-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpyrrolidine-1,2-dicarboxamide
CID 159386470
(2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118734407

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]-N-[(4-hex-1-en-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]-N-[(4-hex-1-en-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 168901213) is 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]-N-[(4-hex-1-en-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]-N-[(4-hex-1-en-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]-N-[(4-hex-1-en-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is C=CC1=C(C=C)C(=O)N(C(C(=O)N2CCCC2C(=O)NCc2ccc(C(=C)CCCC)cc2)C(C)C)C1.
What is the InChIKey of 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]-N-[(4-hex-1-en-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is PABCVNNLWFAGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-7-10-12-22(6)25-16-14-23(15-17-25)19-32-29(35)27-13-11-18-33(27)31(37)28(21(4)5)34-20-24(8-2)26(9-3)30(34)36/h8-9,14-17,21,27-28H,2-3,6-7,10-13,18-20H2,1,4-5H3,(H,32,35).
What are the key properties of 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]-N-[(4-hex-1-en-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]-N-[(4-hex-1-en-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 503.69 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,4-bis(ethenyl)-5-oxo-2H-pyrrol-1-yl]-3-methylbutanoyl]-N-[(4-hex-1-en-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168901213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).