2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate

C51H48N2O13 — CID 171736575

IUPAC2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate
SMILESC=CC(=O)COC(=O)c1ccc(Oc2ccc(C(=O)OCC(=O)C=C)c(C(=O)Nc3ccc(C(=O)OC45CC6CC(CC(COC(=O)c7ccc(C)cc7)(C6)C4)C5)cc3)c2)cc1C(=O)NC
InChIInChI=1S/C51H48N2O13/c1-5-36(54)26-62-48(60)40-17-15-38(20-42(40)44(56)52-4)65-39-16-18-41(49(61)63-27-37(55)6-2)43(21-39)45(57)53-35-13-11-34(12-14-35)47(59)66-51-24-31-19-32(25-51)23-50(22-31,28-51)29-64-46(58)33-9-7-30(3)8-10-33/h5-18,20-21,31-32H,1-2,19,22-29H2,3-4H3,(H,52,56)(H,53,57)
InChIKeyUKFXEYMMRQGJRO-UHFFFAOYSA-N
MW896.95 g/mol
LogP7.58
Rot. Bonds18

About 2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate

2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate (PubChem CID 171736575) has the molecular formula C51H48N2O13 and a molecular weight of 896.95 g/mol. Its IUPAC name is 2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate.

Molecular Properties

Compound Name2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate
PubChem CID171736575
Molecular FormulaC51H48N2O13
Molecular Weight896.95 g/mol
Exact Mass896.32
IUPAC Name2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate
SMILESC=CC(=O)COC(=O)c1ccc(Oc2ccc(C(=O)OCC(=O)C=C)c(C(=O)Nc3ccc(C(=O)OC45CC6CC(CC(COC(=O)c7ccc(C)cc7)(C6)C4)C5)cc3)c2)cc1C(=O)NC
InChIInChI=1S/C51H48N2O13/c1-5-36(54)26-62-48(60)40-17-15-38(20-42(40)44(56)52-4)65-39-16-18-41(49(61)63-27-37(55)6-2)43(21-39)45(57)53-35-13-11-34(12-14-35)47(59)66-51-24-31-19-32(25-51)23-50(22-31,28-51)29-64-46(58)33-9-7-30(3)8-10-33/h5-18,20-21,31-32H,1-2,19,22-29H2,3-4H3,(H,52,56)(H,53,57)
InChIKeyUKFXEYMMRQGJRO-UHFFFAOYSA-N
XLogP7.58
TPSA206.77 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.95
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate with MolForge

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Related Compounds

2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenyl]sulfanyl-2-(methylcarbamoyl)benzoate
CID 171736595
(3-methyl-2-oxobut-3-enyl) 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenyl]-2-(methylcarbamoyl)benzoate
CID 171736574
3-(2-methylprop-2-enoyloxy)butyl 4-[2-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-[3-(2-methylprop-2-enoyloxy)butoxycarbonyl]phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate
CID 171736520
(3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate
CID 171736591
(3-methyl-1-adamantyl) 4-methylbenzoate
CID 59440669
(3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[3-[3-[(3-methylbenzoyl)amino]benzoyl]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate
CID 171736656
(3-methyl-2-oxobut-3-enyl) 2-(methylcarbamoyl)-4-[4-(3-methyl-2-oxobut-3-enoxy)carbonyl-3-[[3-[[3,3,5-trimethyl-5-[[(3-methylbenzoyl)amino]methyl]cyclohexyl]carbamoyl]phenyl]carbamoyl]phenoxy]benzoate
CID 171736535
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate
CID 7781322
2-oxobut-3-enyl 4-[2-[3-[[3-[[5-[(3-methylbenzoyl)amino]naphthalen-1-yl]carbamoyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenyl]propan-2-yl]-2-(methylcarbamoyl)benzoate
CID 171736477
[2-(4-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126908
4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid
CID 20750530
4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid
CID 140551195

Frequently Asked Questions

What is the IUPAC name of 2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate?
The IUPAC name of 2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate (CID 171736575) is 2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate.
What is the SMILES notation for 2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate?
The canonical SMILES for 2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate is C=CC(=O)COC(=O)c1ccc(Oc2ccc(C(=O)OCC(=O)C=C)c(C(=O)Nc3ccc(C(=O)OC45CC6CC(CC(COC(=O)c7ccc(C)cc7)(C6)C4)C5)cc3)c2)cc1C(=O)NC.
What is the InChIKey of 2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate?
The InChIKey is UKFXEYMMRQGJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N2O13/c1-5-36(54)26-62-48(60)40-17-15-38(20-42(40)44(56)52-4)65-39-16-18-41(49(61)63-27-37(55)6-2)43(21-39)45(57)53-35-13-11-34(12-14-35)47(59)66-51-24-31-19-32(25-51)23-50(22-31,28-51)29-64-46(58)33-9-7-30(3)8-10-33/h5-18,20-21,31-32H,1-2,19,22-29H2,3-4H3,(H,52,56)(H,53,57).
What are the key properties of 2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate?
2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate has a molecular weight of 896.95 g/mol, XLogP of 7.58, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobut-3-enyl 4-[3-[[4-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]oxycarbonyl]phenyl]carbamoyl]-4-(2-oxobut-3-enoxycarbonyl)phenoxy]-2-(methylcarbamoyl)benzoate is sourced from PubChem (CID 171736575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).