diethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate

C23H27N5O7 — CID 23296766

IUPACdiethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)N(OC)C(=O)NC3=NCCN3)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C23H27N5O7/c1-4-34-20(30)17-14-8-6-13(7-9-15(14)18(19(17)24)21(31)35-5-2)12-16(29)28(33-3)23(32)27-22-25-10-11-26-22/h6-9H,4-5,10-12,24H2,1-3H3,(H2,25,26,27,32)
InChIKeyUDHUQBWBAOCIRX-UHFFFAOYSA-N
MW485.50 g/mol
LogP1.33
Rot. Bonds7

About diethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate

diethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate (PubChem CID 23296766) has the molecular formula C23H27N5O7 and a molecular weight of 485.50 g/mol. Its IUPAC name is diethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate
PubChem CID23296766
Molecular FormulaC23H27N5O7
Molecular Weight485.50 g/mol
Exact Mass485.19
IUPAC Namediethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)N(OC)C(=O)NC3=NCCN3)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C23H27N5O7/c1-4-34-20(30)17-14-8-6-13(7-9-15(14)18(19(17)24)21(31)35-5-2)12-16(29)28(33-3)23(32)27-22-25-10-11-26-22/h6-9H,4-5,10-12,24H2,1-3H3,(H2,25,26,27,32)
InChIKeyUDHUQBWBAOCIRX-UHFFFAOYSA-N
XLogP1.33
TPSA161.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate
CID 23296754
diethyl 2-amino-6-[2-(3-hydroxypropoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate
CID 23296764
diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)-methylamino]-2-oxoethyl]azulene-1,3-dicarboxylate
CID 23296763
[[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium
CID 173293876
diethyl 1-(4,5-dihydro-1H-imidazol-2-ylamino)-2,5-dimethylpyrrole-3,4-dicarboxylate;hydrobromide
CID 13126145
diethyl 2-amino-6-propan-2-ylazulene-1,3-dicarboxylate
CID 102239311
diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate
CID 6277559
ethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate
CID 11338495
methyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)-2-phenylacetate
CID 114400162
ethyl 2-amino-3-chloro-6-phenylbenzoate
CID 107529091
ethyl 3-oxo-2,5-dihydroindeno[1,2-c]pyridazine-4-carboxylate
CID 10848653
ethyl (E)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylphenyl]prop-2-enoate
CID 11245566

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate (CID 23296766) is diethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate is CCOC(=O)c1c2ccc(CC(=O)N(OC)C(=O)NC3=NCCN3)ccc-2c(C(=O)OCC)c1N.
What is the InChIKey of diethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The InChIKey is UDHUQBWBAOCIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O7/c1-4-34-20(30)17-14-8-6-13(7-9-15(14)18(19(17)24)21(31)35-5-2)12-16(29)28(33-3)23(32)27-22-25-10-11-26-22/h6-9H,4-5,10-12,24H2,1-3H3,(H2,25,26,27,32).
What are the key properties of diethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
diethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate has a molecular weight of 485.50 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate is sourced from PubChem (CID 23296766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).