[(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate

C26H28N2O10 — CID 2728947

IUPAC[(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccccc1)[C@H](OC(C)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C26H28N2O10/c1-15(29)35-21(23(37-17(3)31)25(33)27-19-11-7-5-8-12-19)22(36-16(2)30)24(38-18(4)32)26(34)28-20-13-9-6-10-14-20/h5-14,21-24H,1-4H3,(H,27,33)(H,28,34)/t21-,22+,23+,24-
InChIKeyDMHHYGWGMPKKTF-NVPYSNMXSA-N
MW528.51 g/mol
LogP1.99
Rot. Bonds11

About [(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate

[(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate (PubChem CID 2728947) has the molecular formula C26H28N2O10 and a molecular weight of 528.51 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate
PubChem CID2728947
Molecular FormulaC26H28N2O10
Molecular Weight528.51 g/mol
Exact Mass528.17
IUPAC Name[(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccccc1)[C@H](OC(C)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C26H28N2O10/c1-15(29)35-21(23(37-17(3)31)25(33)27-19-11-7-5-8-12-19)22(36-16(2)30)24(38-18(4)32)26(34)28-20-13-9-6-10-14-20/h5-14,21-24H,1-4H3,(H,27,33)(H,28,34)/t21-,22+,23+,24-
InChIKeyDMHHYGWGMPKKTF-NVPYSNMXSA-N
XLogP1.99
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate (CID 2728947) is [(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate is CC(=O)O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccccc1)[C@H](OC(C)=O)C(=O)Nc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate?
The InChIKey is DMHHYGWGMPKKTF-NVPYSNMXSA-N. The full InChI is InChI=1S/C26H28N2O10/c1-15(29)35-21(23(37-17(3)31)25(33)27-19-11-7-5-8-12-19)22(36-16(2)30)24(38-18(4)32)26(34)28-20-13-9-6-10-14-20/h5-14,21-24H,1-4H3,(H,27,33)(H,28,34)/t21-,22+,23+,24-.
What are the key properties of [(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate?
[(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate has a molecular weight of 528.51 g/mol, XLogP of 1.99, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-2,4,5-triacetyloxy-1,6-dianilino-1,6-dioxohexan-3-yl] acetate is sourced from PubChem (CID 2728947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).