2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(1R)-3-cyclohexyl-1-phenylpropyl]-1,3-dioxoisoindole-5-carboxylic acid

C28H36N2O7 — CID 11489138

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(1R)-3-cyclohexyl-1-phenylpropyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESNC(CO)(CO)CO.O=C(O)c1ccc2c(c1)C(=O)N([C@H](CCC1CCCCC1)c1ccccc1)C2=O
InChIInChI=1S/C24H25NO4.C4H11NO3/c26-22-19-13-12-18(24(28)29)15-20(19)23(27)25(22)21(17-9-5-2-6-10-17)14-11-16-7-3-1-4-8-16;5-4(1-6,2-7)3-8/h2,5-6,9-10,12-13,15-16,21H,1,3-4,7-8,11,14H2,(H,28,29);6-8H,1-3,5H2/t21-;/m1./s1
InChIKeyUEMZZDQCKZSDJA-ZMBIFBSDSA-N
MW512.60 g/mol
LogP2.74
Rot. Bonds9

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(1R)-3-cyclohexyl-1-phenylpropyl]-1,3-dioxoisoindole-5-carboxylic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(1R)-3-cyclohexyl-1-phenylpropyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 11489138) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(1R)-3-cyclohexyl-1-phenylpropyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(1R)-3-cyclohexyl-1-phenylpropyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID11489138
Molecular FormulaC28H36N2O7
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(1R)-3-cyclohexyl-1-phenylpropyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESNC(CO)(CO)CO.O=C(O)c1ccc2c(c1)C(=O)N([C@H](CCC1CCCCC1)c1ccccc1)C2=O
InChIInChI=1S/C24H25NO4.C4H11NO3/c26-22-19-13-12-18(24(28)29)15-20(19)23(27)25(22)21(17-9-5-2-6-10-17)14-11-16-7-3-1-4-8-16;5-4(1-6,2-7)3-8/h2,5-6,9-10,12-13,15-16,21H,1,3-4,7-8,11,14H2,(H,28,29);6-8H,1-3,5H2/t21-;/m1./s1
InChIKeyUEMZZDQCKZSDJA-ZMBIFBSDSA-N
XLogP2.74
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(1R)-3-cyclohexyl-1-phenylpropyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(1R)-3-cyclohexyl-1-phenylpropyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 11489138) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(1R)-3-cyclohexyl-1-phenylpropyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(1R)-3-cyclohexyl-1-phenylpropyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(1R)-3-cyclohexyl-1-phenylpropyl]-1,3-dioxoisoindole-5-carboxylic acid is NC(CO)(CO)CO.O=C(O)c1ccc2c(c1)C(=O)N([C@H](CCC1CCCCC1)c1ccccc1)C2=O.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(1R)-3-cyclohexyl-1-phenylpropyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is UEMZZDQCKZSDJA-ZMBIFBSDSA-N. The full InChI is InChI=1S/C24H25NO4.C4H11NO3/c26-22-19-13-12-18(24(28)29)15-20(19)23(27)25(22)21(17-9-5-2-6-10-17)14-11-16-7-3-1-4-8-16;5-4(1-6,2-7)3-8/h2,5-6,9-10,12-13,15-16,21H,1,3-4,7-8,11,14H2,(H,28,29);6-8H,1-3,5H2/t21-;/m1./s1.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(1R)-3-cyclohexyl-1-phenylpropyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(1R)-3-cyclohexyl-1-phenylpropyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 512.60 g/mol, XLogP of 2.74, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(1R)-3-cyclohexyl-1-phenylpropyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 11489138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).