2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol

C21H38N2O4 — CID 160781756

IUPAC2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol
SMILESCC/C(NC)=C(\C)C1C(O)C(CC2C(O)C(/C(C)=C(/CC)NC)C2O)C1O
InChIInChI=1S/C21H38N2O4/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/h12-13,16-27H,7-9H2,1-6H3/b14-10-,15-11-
InChIKeyQFLQYODBZNLZBP-HYQBVQLESA-N
MW382.55 g/mol
LogP1.12
Rot. Bonds8

About 2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol

2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol (PubChem CID 160781756) has the molecular formula C21H38N2O4 and a molecular weight of 382.55 g/mol. Its IUPAC name is 2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol
PubChem CID160781756
Molecular FormulaC21H38N2O4
Molecular Weight382.55 g/mol
Exact Mass382.28
IUPAC Name2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol
SMILESCC/C(NC)=C(\C)C1C(O)C(CC2C(O)C(/C(C)=C(/CC)NC)C2O)C1O
InChIInChI=1S/C21H38N2O4/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/h12-13,16-27H,7-9H2,1-6H3/b14-10-,15-11-
InChIKeyQFLQYODBZNLZBP-HYQBVQLESA-N
XLogP1.12
TPSA104.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 51.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol?
The IUPAC name of 2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol (CID 160781756) is 2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol.
What is the SMILES notation for 2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol?
The canonical SMILES for 2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol is CC/C(NC)=C(\C)C1C(O)C(CC2C(O)C(/C(C)=C(/CC)NC)C2O)C1O.
What is the InChIKey of 2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol?
The InChIKey is QFLQYODBZNLZBP-HYQBVQLESA-N. The full InChI is InChI=1S/C21H38N2O4/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/h12-13,16-27H,7-9H2,1-6H3/b14-10-,15-11-.
What are the key properties of 2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol?
2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol has a molecular weight of 382.55 g/mol, XLogP of 1.12, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dihydroxy-3-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutyl]methyl]-4-[(Z)-3-(methylamino)pent-2-en-2-yl]cyclobutane-1,3-diol is sourced from PubChem (CID 160781756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).