[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate

C30H22N2O7 — CID 5109807

IUPAC[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H22N2O7/c33-25(31-22-13-6-12-21-26(22)28(35)20-11-5-4-10-19(20)27(21)34)17-39-30(37)23(16-18-8-2-1-3-9-18)32-29(36)24-14-7-15-38-24/h1-15,23H,16-17H2,(H,31,33)(H,32,36)
InChIKeyIKQDSPWGYDMIBT-UHFFFAOYSA-N
MW522.51 g/mol
LogP3.58
Rot. Bonds8

About [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate (PubChem CID 5109807) has the molecular formula C30H22N2O7 and a molecular weight of 522.51 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
PubChem CID5109807
Molecular FormulaC30H22N2O7
Molecular Weight522.51 g/mol
Exact Mass522.14
IUPAC Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H22N2O7/c33-25(31-22-13-6-12-21-26(22)28(35)20-11-5-4-10-19(20)27(21)34)17-39-30(37)23(16-18-8-2-1-3-9-18)32-29(36)24-14-7-15-38-24/h1-15,23H,16-17H2,(H,31,33)(H,32,36)
InChIKeyIKQDSPWGYDMIBT-UHFFFAOYSA-N
XLogP3.58
TPSA131.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567017
[2-oxo-2-(propylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567045
[2-(1,2-diphenylethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55929358
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 2398164
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55358067
[2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55926156
[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7858566
[(2S)-2-benzamido-3-phenylpropyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 127025927
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55316617
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55926961
[(E)-but-2-enyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55936409

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate?
The IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate (CID 5109807) is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate is O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate?
The InChIKey is IKQDSPWGYDMIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O7/c33-25(31-22-13-6-12-21-26(22)28(35)20-11-5-4-10-19(20)27(21)34)17-39-30(37)23(16-18-8-2-1-3-9-18)32-29(36)24-14-7-15-38-24/h1-15,23H,16-17H2,(H,31,33)(H,32,36).
What are the key properties of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate?
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate has a molecular weight of 522.51 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 5109807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).