(2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane

C27H52N2O4 — CID 145169229

IUPAC(2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane
SMILESC=C/C=C(\C=C)[C@H](O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)CCC.CC.CCC.[H][H]
InChIInChI=1S/C22H36N2O4.C3H8.C2H6.H2/c1-7-11-17(9-3)20(26)16(5)23-22(27)15(4)21(28-6)18-13-10-14-24(18)19(25)12-8-2;1-3-2;1-2;/h7,9,11,15-16,18,20-21,26H,1,3,8,10,12-14H2,2,4-6H3,(H,23,27);3H2,1-2H3;1-2H3;1H/b17-11+;;;/t15-,16-,18+,20-,21-;;;/m1.../s1
InChIKeyQIHXFLHRYJTRAM-LNPHFBAGSA-N
MW468.72 g/mol
LogP5.28
Rot. Bonds11

About (2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane

(2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane (PubChem CID 145169229) has the molecular formula C27H52N2O4 and a molecular weight of 468.72 g/mol. Its IUPAC name is (2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane.

Molecular Properties

Compound Name(2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane
PubChem CID145169229
Molecular FormulaC27H52N2O4
Molecular Weight468.72 g/mol
Exact Mass468.39
IUPAC Name(2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane
SMILESC=C/C=C(\C=C)[C@H](O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)CCC.CC.CCC.[H][H]
InChIInChI=1S/C22H36N2O4.C3H8.C2H6.H2/c1-7-11-17(9-3)20(26)16(5)23-22(27)15(4)21(28-6)18-13-10-14-24(18)19(25)12-8-2;1-3-2;1-2;/h7,9,11,15-16,18,20-21,26H,1,3,8,10,12-14H2,2,4-6H3,(H,23,27);3H2,1-2H3;1-2H3;1H/b17-11+;;;/t15-,16-,18+,20-,21-;;;/m1.../s1
InChIKeyQIHXFLHRYJTRAM-LNPHFBAGSA-N
XLogP5.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane with MolForge

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Related Compounds

(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide
CID 143206440
[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 144997629
tert-butyl 2-[(5E)-5-ethenyl-4-hydroxy-1-methoxy-2,3-dimethylocta-5,7-dienyl]pyrrolidine-1-carboxylate
CID 145195622
(2R,3R)-N-[(E,2R,3S)-4-ethenyl-3-hydroxyhept-4-en-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
CID 145321333
2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane
CID 145294953
ethyl 3-methoxy-3-[1-(3-methoxypropanoyl)pyrrolidin-2-yl]-2-methylpropanoate
CID 169183620
N-[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]formamide;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane
CID 170585938
[2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane
CID 145294942
(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide
CID 169324200
(2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 90057196
2-(dimethylamino)-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S,4Z)-4-ethenyl-1-oxohepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 145415102
(4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol
CID 145284942

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane?
The IUPAC name of (2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane (CID 145169229) is (2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane.
What is the SMILES notation for (2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane?
The canonical SMILES for (2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane is C=C/C=C(\C=C)[C@H](O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)CCC.CC.CCC.[H][H].
What is the InChIKey of (2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane?
The InChIKey is QIHXFLHRYJTRAM-LNPHFBAGSA-N. The full InChI is InChI=1S/C22H36N2O4.C3H8.C2H6.H2/c1-7-11-17(9-3)20(26)16(5)23-22(27)15(4)21(28-6)18-13-10-14-24(18)19(25)12-8-2;1-3-2;1-2;/h7,9,11,15-16,18,20-21,26H,1,3,8,10,12-14H2,2,4-6H3,(H,23,27);3H2,1-2H3;1-2H3;1H/b17-11+;;;/t15-,16-,18+,20-,21-;;;/m1.../s1.
What are the key properties of (2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane?
(2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane has a molecular weight of 468.72 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(2S)-1-butanoylpyrrolidin-2-yl]-N-[(2R,3S,4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]-3-methoxy-2-methylpropanamide;ethane;molecular hydrogen;propane is sourced from PubChem (CID 145169229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).