methyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C23H33BN4O6 — CID 174013738

IUPACmethyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(/N=C(N)/C(=C\N[C@@H]2CCCOC2)C(N)=O)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H33BN4O6/c1-22(2)23(3,4)34-24(33-22)18-9-8-14(11-16(18)21(30)31-5)28-19(25)17(20(26)29)12-27-15-7-6-10-32-13-15/h8-9,11-12,15,27H,6-7,10,13H2,1-5H3,(H2,25,28)(H2,26,29)/b17-12+/t15-/m1/s1
InChIKeyXIXSKEYATRXDFQ-YHZJOHHESA-N
MW472.35 g/mol
LogP0.90
Rot. Bonds7

About methyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 174013738) has the molecular formula C23H33BN4O6 and a molecular weight of 472.35 g/mol. Its IUPAC name is methyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID174013738
Molecular FormulaC23H33BN4O6
Molecular Weight472.35 g/mol
Exact Mass472.25
IUPAC Namemethyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(/N=C(N)/C(=C\N[C@@H]2CCCOC2)C(N)=O)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H33BN4O6/c1-22(2)23(3,4)34-24(33-22)18-9-8-14(11-16(18)21(30)31-5)28-19(25)17(20(26)29)12-27-15-7-6-10-32-13-15/h8-9,11-12,15,27H,6-7,10,13H2,1-5H3,(H2,25,28)(H2,26,29)/b17-12+/t15-/m1/s1
InChIKeyXIXSKEYATRXDFQ-YHZJOHHESA-N
XLogP0.90
TPSA147.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

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Related Compounds

methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 164542801

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 174013738) is methyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1cc(/N=C(N)/C(=C\N[C@@H]2CCCOC2)C(N)=O)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is XIXSKEYATRXDFQ-YHZJOHHESA-N. The full InChI is InChI=1S/C23H33BN4O6/c1-22(2)23(3,4)34-24(33-22)18-9-8-14(11-16(18)21(30)31-5)28-19(25)17(20(26)29)12-27-15-7-6-10-32-13-15/h8-9,11-12,15,27H,6-7,10,13H2,1-5H3,(H2,25,28)(H2,26,29)/b17-12+/t15-/m1/s1.
What are the key properties of methyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 472.35 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 174013738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).