[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate

C30H36N2O10 — CID 4863601

IUPAC[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate
SMILESCC(=O)OC(C(=O)NCCc1ccccc1)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C30H36N2O10/c1-19(33)39-25(27(41-21(3)35)29(37)31-17-15-23-11-7-5-8-12-23)26(40-20(2)34)28(42-22(4)36)30(38)32-18-16-24-13-9-6-10-14-24/h5-14,25-28H,15-18H2,1-4H3,(H,31,37)(H,32,38)
InChIKeyIKGYDSRGXQLAPC-UHFFFAOYSA-N
MW584.62 g/mol
LogP1.43
Rot. Bonds15

About [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate

[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate (PubChem CID 4863601) has the molecular formula C30H36N2O10 and a molecular weight of 584.62 g/mol. Its IUPAC name is [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate.

Molecular Properties

Compound Name[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate
PubChem CID4863601
Molecular FormulaC30H36N2O10
Molecular Weight584.62 g/mol
Exact Mass584.24
IUPAC Name[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate
SMILESCC(=O)OC(C(=O)NCCc1ccccc1)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C30H36N2O10/c1-19(33)39-25(27(41-21(3)35)29(37)31-17-15-23-11-7-5-8-12-23)26(40-20(2)34)28(42-22(4)36)30(38)32-18-16-24-13-9-6-10-14-24/h5-14,25-28H,15-18H2,1-4H3,(H,31,37)(H,32,38)
InChIKeyIKGYDSRGXQLAPC-UHFFFAOYSA-N
XLogP1.43
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.62
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226
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CID 101481391
[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] N-propan-2-ylcarbamate
CID 57157051
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
(2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid
CID 118109484
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
(2S)-2-acetamido-N-(2-phenylethyl)propanamide
CID 51647688
[(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate
CID 10258993
(2S)-2-hydroxy-2-phenyl-N-(2-phenylethyl)acetamide
CID 26793852
N-(2-phenylethyl)ethanethioamide
CID 58678856
(2S)-2-bromo-N-(2-phenylethyl)butanamide
CID 51659927
[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate
CID 7408897

Frequently Asked Questions

What is the IUPAC name of [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate?
The IUPAC name of [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate (CID 4863601) is [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate.
What is the SMILES notation for [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate?
The canonical SMILES for [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate is CC(=O)OC(C(=O)NCCc1ccccc1)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)NCCc1ccccc1.
What is the InChIKey of [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate?
The InChIKey is IKGYDSRGXQLAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O10/c1-19(33)39-25(27(41-21(3)35)29(37)31-17-15-23-11-7-5-8-12-23)26(40-20(2)34)28(42-22(4)36)30(38)32-18-16-24-13-9-6-10-14-24/h5-14,25-28H,15-18H2,1-4H3,(H,31,37)(H,32,38).
What are the key properties of [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate?
[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate has a molecular weight of 584.62 g/mol, XLogP of 1.43, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate is sourced from PubChem (CID 4863601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).