4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

C34H57NO15 — CID 91556412

IUPAC4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(O)CC[C@@H](O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O.CCC(C)(C)C(=O)OCC(O)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H28O10.C16H29NO5/c1-4-18(2,3)17(27)28-7-8(19)5-6-9(20)10-11(14(21)22)13(16(25)26)12(10)15(23)24;1-4-16(2,3)15(21)22-10-13(18)9-17-12-7-5-11(6-8-12)14(19)20/h8-13,19-20H,4-7H2,1-3H3,(H,21,22)(H,23,24)(H,25,26);11-13,17-18H,4-10H2,1-3H3,(H,19,20)/t8?,9-,10?,11?,12?,13?;/m1./s1
InChIKeySAGZYZJPJLUBOG-KIHYOUEWSA-N
MW719.82 g/mol
LogP1.76
Rot. Bonds19

About 4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 91556412) has the molecular formula C34H57NO15 and a molecular weight of 719.82 g/mol. Its IUPAC name is 4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
PubChem CID91556412
Molecular FormulaC34H57NO15
Molecular Weight719.82 g/mol
Exact Mass719.37
IUPAC Name4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(O)CC[C@@H](O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O.CCC(C)(C)C(=O)OCC(O)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H28O10.C16H29NO5/c1-4-18(2,3)17(27)28-7-8(19)5-6-9(20)10-11(14(21)22)13(16(25)26)12(10)15(23)24;1-4-16(2,3)15(21)22-10-13(18)9-17-12-7-5-11(6-8-12)14(19)20/h8-13,19-20H,4-7H2,1-3H3,(H,21,22)(H,23,24)(H,25,26);11-13,17-18H,4-10H2,1-3H3,(H,19,20)/t8?,9-,10?,11?,12?,13?;/m1./s1
InChIKeySAGZYZJPJLUBOG-KIHYOUEWSA-N
XLogP1.76
TPSA274.52 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.82
LogP ≤ 51.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (CID 91556412) is 4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)OCC(O)CC[C@@H](O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O.CCC(C)(C)C(=O)OCC(O)CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is SAGZYZJPJLUBOG-KIHYOUEWSA-N. The full InChI is InChI=1S/C18H28O10.C16H29NO5/c1-4-18(2,3)17(27)28-7-8(19)5-6-9(20)10-11(14(21)22)13(16(25)26)12(10)15(23)24;1-4-16(2,3)15(21)22-10-13(18)9-17-12-7-5-11(6-8-12)14(19)20/h8-13,19-20H,4-7H2,1-3H3,(H,21,22)(H,23,24)(H,25,26);11-13,17-18H,4-10H2,1-3H3,(H,19,20)/t8?,9-,10?,11?,12?,13?;/m1./s1.
What are the key properties of 4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 719.82 g/mol, XLogP of 1.76, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-5-(2,2-dimethylbutanoyloxy)-1,4-dihydroxypentyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91556412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).