(Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid

C26H38N2O17 — CID 101285938

IUPAC(Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid
SMILESCC(O)CON(CCN(OCC(C)OC(=O)/C=C\C(=O)O)OCC(C)OC(=O)/C=C\C(=O)O)OCC(C)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C26H38N2O17/c1-17(29)13-39-27(40-14-18(2)43-24(36)8-5-21(30)31)11-12-28(41-15-19(3)44-25(37)9-6-22(32)33)42-16-20(4)45-26(38)10-7-23(34)35/h5-10,17-20,29H,11-16H2,1-4H3,(H,30,31)(H,32,33)(H,34,35)/b8-5-,9-6-,10-7-
InChIKeyOGSVOLAZEWTYLX-PRMANMLGSA-N
MW650.59 g/mol
LogP-0.58
Rot. Bonds24

About (Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid

(Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid (PubChem CID 101285938) has the molecular formula C26H38N2O17 and a molecular weight of 650.59 g/mol. Its IUPAC name is (Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid
PubChem CID101285938
Molecular FormulaC26H38N2O17
Molecular Weight650.59 g/mol
Exact Mass650.22
IUPAC Name(Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid
SMILESCC(O)CON(CCN(OCC(C)OC(=O)/C=C\C(=O)O)OCC(C)OC(=O)/C=C\C(=O)O)OCC(C)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C26H38N2O17/c1-17(29)13-39-27(40-14-18(2)43-24(36)8-5-21(30)31)11-12-28(41-15-19(3)44-25(37)9-6-22(32)33)42-16-20(4)45-26(38)10-7-23(34)35/h5-10,17-20,29H,11-16H2,1-4H3,(H,30,31)(H,32,33)(H,34,35)/b8-5-,9-6-,10-7-
InChIKeyOGSVOLAZEWTYLX-PRMANMLGSA-N
XLogP-0.58
TPSA254.43 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.59
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate
CID 102118611
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
(E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid
CID 18683855
bis(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 19782902
(E,5S)-5-[(E,5S)-5-[(3S)-3-hydroxybutanoyl]oxyhex-2-enoyl]oxyhex-2-enoic acid
CID 11278869
(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid
CID 150811634
(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 150493944
4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid
CID 101004766
3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
CID 175499750
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
(E,4S,7R)-7-[(E,4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid
CID 132969610
but-2-enedioic acid;propane-1,2-diol
CID 71366935

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid (CID 101285938) is (Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid is CC(O)CON(CCN(OCC(C)OC(=O)/C=C\C(=O)O)OCC(C)OC(=O)/C=C\C(=O)O)OCC(C)OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid?
The InChIKey is OGSVOLAZEWTYLX-PRMANMLGSA-N. The full InChI is InChI=1S/C26H38N2O17/c1-17(29)13-39-27(40-14-18(2)43-24(36)8-5-21(30)31)11-12-28(41-15-19(3)44-25(37)9-6-22(32)33)42-16-20(4)45-26(38)10-7-23(34)35/h5-10,17-20,29H,11-16H2,1-4H3,(H,30,31)(H,32,33)(H,34,35)/b8-5-,9-6-,10-7-.
What are the key properties of (Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid?
(Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid has a molecular weight of 650.59 g/mol, XLogP of -0.58, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]oxypropoxy]amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 101285938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).