prop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate

C51H88N6O17 — CID 134421794

IUPACprop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
SMILESC=CCOC(=O)CNC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CNC(=O)C(C)(C)N(C)C(=O)CCOCCOCCOCCOCCOCCOCCN(C)C(=O)/C=C\C=O
InChIInChI=1S/C51H88N6O17/c1-12-22-74-46(63)37-52-49(64)39(4)48(67-11)40-16-14-19-57(40)44(61)35-41(66-10)47(38(3)13-2)55(8)45(62)36-53-50(65)51(5,6)56(9)43(60)18-23-68-25-27-70-29-31-72-33-34-73-32-30-71-28-26-69-24-20-54(7)42(59)17-15-21-58/h12,15,17,21,38-41,47-48H,1,13-14,16,18-20,22-37H2,2-11H3,(H,52,64)(H,53,65)/b17-15-
InChIKeyZYYMBXVEWZVDQW-ICFOKQHNSA-N
MW1057.29 g/mol
LogP0.81
Rot. Bonds42

About prop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate

prop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate (PubChem CID 134421794) has the molecular formula C51H88N6O17 and a molecular weight of 1057.29 g/mol. Its IUPAC name is prop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
PubChem CID134421794
Molecular FormulaC51H88N6O17
Molecular Weight1057.29 g/mol
Exact Mass1056.62
IUPAC Nameprop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
SMILESC=CCOC(=O)CNC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CNC(=O)C(C)(C)N(C)C(=O)CCOCCOCCOCCOCCOCCOCCN(C)C(=O)/C=C\C=O
InChIInChI=1S/C51H88N6O17/c1-12-22-74-46(63)37-52-49(64)39(4)48(67-11)40-16-14-19-57(40)44(61)35-41(66-10)47(38(3)13-2)55(8)45(62)36-53-50(65)51(5,6)56(9)43(60)18-23-68-25-27-70-29-31-72-33-34-73-32-30-71-28-26-69-24-20-54(7)42(59)17-15-21-58/h12,15,17,21,38-41,47-48H,1,13-14,16,18-20,22-37H2,2-11H3,(H,52,64)(H,53,65)/b17-15-
InChIKeyZYYMBXVEWZVDQW-ICFOKQHNSA-N
XLogP0.81
TPSA256.65 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds42
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.29
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze prop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate with MolForge

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Related Compounds

2-[[3-[1-[(3R)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
CID 156568558
2-[[(3R)-3-methoxy-3-[1-[(5S)-3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetic acid
CID 167036889
methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
CID 146647930
3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 146415508
2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetic acid
CID 144997635
2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-aminobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
CID 155206919
N-(2-hydroxyethyl)-3-[1-[4-[[2-[[3-hydroxy-2-(methylamino)butanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide
CID 170794576
3-hydroxy-N-[2-[[1-[2-[3-(2-hydroxyethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]azetidine-2-carboxamide
CID 170794542
methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene
CID 144975149
N-[[4-[[(2S)-2-[[3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]-methylamino]phenyl]methyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane
CID 144871378
tert-butyl 2-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(2-methoxy-2-oxoethyl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
CID 123476608
2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
CID 144871301

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate?
The IUPAC name of prop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate (CID 134421794) is prop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate.
What is the SMILES notation for prop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate?
The canonical SMILES for prop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate is C=CCOC(=O)CNC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CNC(=O)C(C)(C)N(C)C(=O)CCOCCOCCOCCOCCOCCOCCN(C)C(=O)/C=C\C=O.
What is the InChIKey of prop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate?
The InChIKey is ZYYMBXVEWZVDQW-ICFOKQHNSA-N. The full InChI is InChI=1S/C51H88N6O17/c1-12-22-74-46(63)37-52-49(64)39(4)48(67-11)40-16-14-19-57(40)44(61)35-41(66-10)47(38(3)13-2)55(8)45(62)36-53-50(65)51(5,6)56(9)43(60)18-23-68-25-27-70-29-31-72-33-34-73-32-30-71-28-26-69-24-20-54(7)42(59)17-15-21-58/h12,15,17,21,38-41,47-48H,1,13-14,16,18-20,22-37H2,2-11H3,(H,52,64)(H,53,65)/b17-15-.
What are the key properties of prop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate?
prop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate has a molecular weight of 1057.29 g/mol, XLogP of 0.81, 42 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-[methyl-[3-[2-[2-[2-[2-[2-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate is sourced from PubChem (CID 134421794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).