6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid

C27H27NO11 — CID 66754633

IUPAC6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid
SMILESCC(COC(=O)O)CC(C(C)C(=O)O)N1C(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C27H27NO11/c1-15(14-37-27(35)36)13-19(16(2)24(31)32)28-22(29)20(38-25(33)17-9-5-3-6-10-17)21(23(28)30)39-26(34)18-11-7-4-8-12-18/h3-12,15-16,19-21H,13-14H2,1-2H3,(H,31,32)(H,35,36)/t15?,16?,19?,20-,21-/m0/s1
InChIKeyNSRDCNPPIIHGDX-DLTAONKHSA-N
MW541.51 g/mol
LogP2.62
Rot. Bonds11

About 6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid

6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid (PubChem CID 66754633) has the molecular formula C27H27NO11 and a molecular weight of 541.51 g/mol. Its IUPAC name is 6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid.

Molecular Properties

Compound Name6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid
PubChem CID66754633
Molecular FormulaC27H27NO11
Molecular Weight541.51 g/mol
Exact Mass541.16
IUPAC Name6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid
SMILESCC(COC(=O)O)CC(C(C)C(=O)O)N1C(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C27H27NO11/c1-15(14-37-27(35)36)13-19(16(2)24(31)32)28-22(29)20(38-25(33)17-9-5-3-6-10-17)21(23(28)30)39-26(34)18-11-7-4-8-12-18/h3-12,15-16,19-21H,13-14H2,1-2H3,(H,31,32)(H,35,36)/t15?,16?,19?,20-,21-/m0/s1
InChIKeyNSRDCNPPIIHGDX-DLTAONKHSA-N
XLogP2.62
TPSA173.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid?
The IUPAC name of 6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid (CID 66754633) is 6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid.
What is the SMILES notation for 6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid?
The canonical SMILES for 6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid is CC(COC(=O)O)CC(C(C)C(=O)O)N1C(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O.
What is the InChIKey of 6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid?
The InChIKey is NSRDCNPPIIHGDX-DLTAONKHSA-N. The full InChI is InChI=1S/C27H27NO11/c1-15(14-37-27(35)36)13-19(16(2)24(31)32)28-22(29)20(38-25(33)17-9-5-3-6-10-17)21(23(28)30)39-26(34)18-11-7-4-8-12-18/h3-12,15-16,19-21H,13-14H2,1-2H3,(H,31,32)(H,35,36)/t15?,16?,19?,20-,21-/m0/s1.
What are the key properties of 6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid?
6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid has a molecular weight of 541.51 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carboxyoxy-3-[(3S,4S)-3,4-dibenzoyloxy-2,5-dioxopyrrolidin-1-yl]-2,5-dimethylhexanoic acid is sourced from PubChem (CID 66754633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).