methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate

C26H27N3O7 — CID 18614429

IUPACmethyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate
SMILESCCOC(=O)NC(COc1ccc(-c2cccc(Nc3c(NC4CC4)c(=O)c3=O)c2)cc1)C(=O)OC
InChIInChI=1S/C26H27N3O7/c1-3-35-26(33)29-20(25(32)34-2)14-36-19-11-7-15(8-12-19)16-5-4-6-18(13-16)28-22-21(23(30)24(22)31)27-17-9-10-17/h4-8,11-13,17,20,27-28H,3,9-10,14H2,1-2H3,(H,29,33)
InChIKeyNNVNZKOSDDCSSQ-UHFFFAOYSA-N
MW493.52 g/mol
LogP2.93
Rot. Bonds11

About methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate

methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate (PubChem CID 18614429) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate
PubChem CID18614429
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Namemethyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate
SMILESCCOC(=O)NC(COc1ccc(-c2cccc(Nc3c(NC4CC4)c(=O)c3=O)c2)cc1)C(=O)OC
InChIInChI=1S/C26H27N3O7/c1-3-35-26(33)29-20(25(32)34-2)14-36-19-11-7-15(8-12-19)16-5-4-6-18(13-16)28-22-21(23(30)24(22)31)27-17-9-10-17/h4-8,11-13,17,20,27-28H,3,9-10,14H2,1-2H3,(H,29,33)
InChIKeyNNVNZKOSDDCSSQ-UHFFFAOYSA-N
XLogP2.93
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate (CID 18614429) is methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate is CCOC(=O)NC(COc1ccc(-c2cccc(Nc3c(NC4CC4)c(=O)c3=O)c2)cc1)C(=O)OC.
What is the InChIKey of methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate?
The InChIKey is NNVNZKOSDDCSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-3-35-26(33)29-20(25(32)34-2)14-36-19-11-7-15(8-12-19)16-5-4-6-18(13-16)28-22-21(23(30)24(22)31)27-17-9-10-17/h4-8,11-13,17,20,27-28H,3,9-10,14H2,1-2H3,(H,29,33).
What are the key properties of methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate?
methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate has a molecular weight of 493.52 g/mol, XLogP of 2.93, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate is sourced from PubChem (CID 18614429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).