2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate

C38H60N4O8-8 — CID 160781754

IUPAC2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate
SMILESCC/C(NC)=C(\C)C1C([O-])C(CC2C([O-])C(/C(C)=C(/CC)NC)C2[O-])C1[O-].CN/C=C(\C)C1C([O-])C(CC2C([O-])C(/C(C)=C/NC)C2[O-])C1[O-]
InChIInChI=1S/C21H34N2O4.C17H26N2O4/c1-7-14(22-5)10(3)16-18(24)12(19(16)25)9-13-20(26)17(21(13)27)11(4)15(8-2)23-6;1-8(6-18-3)12-14(20)10(15(12)21)5-11-16(22)13(17(11)23)9(2)7-19-4/h12-13,16-23H,7-9H2,1-6H3;6-7,10-19H,5H2,1-4H3/q2*-4/b14-10-,15-11-;8-6+,9-7+
InChIKeyAGTVGZHEVIJZJL-HGROFDMASA-N
MW700.92 g/mol
LogP-4.38
Rot. Bonds14

About 2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate

2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate (PubChem CID 160781754) has the molecular formula C38H60N4O8-8 and a molecular weight of 700.92 g/mol. Its IUPAC name is 2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate
PubChem CID160781754
Molecular FormulaC38H60N4O8-8
Molecular Weight700.92 g/mol
Exact Mass700.45
IUPAC Name2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate
SMILESCC/C(NC)=C(\C)C1C([O-])C(CC2C([O-])C(/C(C)=C(/CC)NC)C2[O-])C1[O-].CN/C=C(\C)C1C([O-])C(CC2C([O-])C(/C(C)=C/NC)C2[O-])C1[O-]
InChIInChI=1S/C21H34N2O4.C17H26N2O4/c1-7-14(22-5)10(3)16-18(24)12(19(16)25)9-13-20(26)17(21(13)27)11(4)15(8-2)23-6;1-8(6-18-3)12-14(20)10(15(12)21)5-11-16(22)13(17(11)23)9(2)7-19-4/h12-13,16-23H,7-9H2,1-6H3;6-7,10-19H,5H2,1-4H3/q2*-4/b14-10-,15-11-;8-6+,9-7+
InChIKeyAGTVGZHEVIJZJL-HGROFDMASA-N
XLogP-4.38
TPSA232.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.92
LogP ≤ 5-4.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate?
The IUPAC name of 2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate (CID 160781754) is 2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate?
The canonical SMILES for 2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate is CC/C(NC)=C(\C)C1C([O-])C(CC2C([O-])C(/C(C)=C(/CC)NC)C2[O-])C1[O-].CN/C=C(\C)C1C([O-])C(CC2C([O-])C(/C(C)=C/NC)C2[O-])C1[O-].
What is the InChIKey of 2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate?
The InChIKey is AGTVGZHEVIJZJL-HGROFDMASA-N. The full InChI is InChI=1S/C21H34N2O4.C17H26N2O4/c1-7-14(22-5)10(3)16-18(24)12(19(16)25)9-13-20(26)17(21(13)27)11(4)15(8-2)23-6;1-8(6-18-3)12-14(20)10(15(12)21)5-11-16(22)13(17(11)23)9(2)7-19-4/h12-13,16-23H,7-9H2,1-6H3;6-7,10-19H,5H2,1-4H3/q2*-4/b14-10-,15-11-;8-6+,9-7+.
What are the key properties of 2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate?
2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate has a molecular weight of 700.92 g/mol, XLogP of -4.38, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-(methylamino)pent-2-en-2-yl]-4-[[3-[(Z)-3-(methylamino)pent-2-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate;2-[(E)-1-(methylamino)prop-1-en-2-yl]-4-[[3-[(E)-1-(methylamino)prop-1-en-2-yl]-2,4-dioxidocyclobutyl]methyl]cyclobutane-1,3-diolate is sourced from PubChem (CID 160781754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).