1-N-(1,1-dihydroxyethyl)-1,2,3,4,5,5-hexahydroxycyclopentane-1,2,3,4-tetracarboxamide

C11H18N4O12 — CID 54060547

IUPAC1-N-(1,1-dihydroxyethyl)-1,2,3,4,5,5-hexahydroxycyclopentane-1,2,3,4-tetracarboxamide
SMILESCC(O)(O)NC(=O)C1(O)C(O)(O)C(O)(C(N)=O)C(O)(C(N)=O)C1(O)C(N)=O
InChIInChI=1S/C11H18N4O12/c1-6(20,21)15-5(19)10(25)8(23,3(13)17)7(22,2(12)16)9(24,4(14)18)11(10,26)27/h20-27H,1H3,(H2,12,16)(H2,13,17)(H2,14,18)(H,15,19)
InChIKeyLZJUKOYGALSWDJ-UHFFFAOYSA-N
MW398.28 g/mol
LogP-9.16
Rot. Bonds5

About 1-N-(1,1-dihydroxyethyl)-1,2,3,4,5,5-hexahydroxycyclopentane-1,2,3,4-tetracarboxamide

1-N-(1,1-dihydroxyethyl)-1,2,3,4,5,5-hexahydroxycyclopentane-1,2,3,4-tetracarboxamide (PubChem CID 54060547) has the molecular formula C11H18N4O12 and a molecular weight of 398.28 g/mol. Its IUPAC name is 1-N-(1,1-dihydroxyethyl)-1,2,3,4,5,5-hexahydroxycyclopentane-1,2,3,4-tetracarboxamide.

Molecular Properties

Compound Name1-N-(1,1-dihydroxyethyl)-1,2,3,4,5,5-hexahydroxycyclopentane-1,2,3,4-tetracarboxamide
PubChem CID54060547
Molecular FormulaC11H18N4O12
Molecular Weight398.28 g/mol
Exact Mass398.09
IUPAC Name1-N-(1,1-dihydroxyethyl)-1,2,3,4,5,5-hexahydroxycyclopentane-1,2,3,4-tetracarboxamide
SMILESCC(O)(O)NC(=O)C1(O)C(O)(O)C(O)(C(N)=O)C(O)(C(N)=O)C1(O)C(N)=O
InChIInChI=1S/C11H18N4O12/c1-6(20,21)15-5(19)10(25)8(23,3(13)17)7(22,2(12)16)9(24,4(14)18)11(10,26)27/h20-27H,1H3,(H2,12,16)(H2,13,17)(H2,14,18)(H,15,19)
InChIKeyLZJUKOYGALSWDJ-UHFFFAOYSA-N
XLogP-9.16
TPSA320.21 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500398.28
LogP ≤ 5-9.16
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1,1-dihydroxyethyl)-1,2,3,4,5,5-hexahydroxycyclopentane-1,2,3,4-tetracarboxamide?
The IUPAC name of 1-N-(1,1-dihydroxyethyl)-1,2,3,4,5,5-hexahydroxycyclopentane-1,2,3,4-tetracarboxamide (CID 54060547) is 1-N-(1,1-dihydroxyethyl)-1,2,3,4,5,5-hexahydroxycyclopentane-1,2,3,4-tetracarboxamide.
What is the SMILES notation for 1-N-(1,1-dihydroxyethyl)-1,2,3,4,5,5-hexahydroxycyclopentane-1,2,3,4-tetracarboxamide?
The canonical SMILES for 1-N-(1,1-dihydroxyethyl)-1,2,3,4,5,5-hexahydroxycyclopentane-1,2,3,4-tetracarboxamide is CC(O)(O)NC(=O)C1(O)C(O)(O)C(O)(C(N)=O)C(O)(C(N)=O)C1(O)C(N)=O.
What is the InChIKey of 1-N-(1,1-dihydroxyethyl)-1,2,3,4,5,5-hexahydroxycyclopentane-1,2,3,4-tetracarboxamide?
The InChIKey is LZJUKOYGALSWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O12/c1-6(20,21)15-5(19)10(25)8(23,3(13)17)7(22,2(12)16)9(24,4(14)18)11(10,26)27/h20-27H,1H3,(H2,12,16)(H2,13,17)(H2,14,18)(H,15,19).
What are the key properties of 1-N-(1,1-dihydroxyethyl)-1,2,3,4,5,5-hexahydroxycyclopentane-1,2,3,4-tetracarboxamide?
1-N-(1,1-dihydroxyethyl)-1,2,3,4,5,5-hexahydroxycyclopentane-1,2,3,4-tetracarboxamide has a molecular weight of 398.28 g/mol, XLogP of -9.16, 5 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,1-dihydroxyethyl)-1,2,3,4,5,5-hexahydroxycyclopentane-1,2,3,4-tetracarboxamide is sourced from PubChem (CID 54060547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).