[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C29H26N2O6 — CID 55926505

IUPAC[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)C(C)C)c1
InChIInChI=1S/C29H26N2O6/c1-16(2)25(31-28(35)18-8-6-7-17(3)13-18)29(36)37-15-24(32)30-19-11-12-22-23(14-19)27(34)21-10-5-4-9-20(21)26(22)33/h4-14,16,25H,15H2,1-3H3,(H,30,32)(H,31,35)/t25-/m0/s1
InChIKeyIZPLIHVVJSVZMF-VWLOTQADSA-N
MW498.54 g/mol
LogP3.71
Rot. Bonds7

About [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 55926505) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID55926505
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)C(C)C)c1
InChIInChI=1S/C29H26N2O6/c1-16(2)25(31-28(35)18-8-6-7-17(3)13-18)29(36)37-15-24(32)30-19-11-12-22-23(14-19)27(34)21-10-5-4-9-20(21)26(22)33/h4-14,16,25H,15H2,1-3H3,(H,30,32)(H,31,35)/t25-/m0/s1
InChIKeyIZPLIHVVJSVZMF-VWLOTQADSA-N
XLogP3.71
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4588191
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926396
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926774
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 78605042
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884724
[2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55305966
[2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate
CID 84603394
[2-(3-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728934
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 3298855
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582854
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46543860
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884835

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 55926505) is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is Cc1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)C(C)C)c1.
What is the InChIKey of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is IZPLIHVVJSVZMF-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-16(2)25(31-28(35)18-8-6-7-17(3)13-18)29(36)37-15-24(32)30-19-11-12-22-23(14-19)27(34)21-10-5-4-9-20(21)26(22)33/h4-14,16,25H,15H2,1-3H3,(H,30,32)(H,31,35)/t25-/m0/s1.
What are the key properties of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 498.54 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 55926505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).