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

C51H48N2O12S — CID 171736595

IUPAC2-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
SMILESC=CC(=O)COC(=O)c1ccc(Sc2ccc(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/C51H48N2O12S/c1-5-36(54)26-62-48(60)40-17-15-38(20-42(40)44(56)52-4)66-39-16-18-41(49(61)63-27-37(55)6-2)43(21-39)45(57)53-35-13-11-34(12-14-35)47(59)65-51-24-31-19-32(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)
InChIKeyTXSAJSZIIRNNIC-UHFFFAOYSA-N
MW913.01 g/mol
LogP7.93
Rot. Bonds18

About 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

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 (PubChem CID 171736595) has the molecular formula C51H48N2O12S and a molecular weight of 913.01 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)phenyl]sulfanyl-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)phenyl]sulfanyl-2-(methylcarbamoyl)benzoate
PubChem CID171736595
Molecular FormulaC51H48N2O12S
Molecular Weight913.01 g/mol
Exact Mass912.29
IUPAC Name2-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
SMILESC=CC(=O)COC(=O)c1ccc(Sc2ccc(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/C51H48N2O12S/c1-5-36(54)26-62-48(60)40-17-15-38(20-42(40)44(56)52-4)66-39-16-18-41(49(61)63-27-37(55)6-2)43(21-39)45(57)53-35-13-11-34(12-14-35)47(59)65-51-24-31-19-32(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)
InChIKeyTXSAJSZIIRNNIC-UHFFFAOYSA-N
XLogP7.93
TPSA197.54 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.01
LogP ≤ 57.93
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'}

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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)phenoxy]-2-(methylcarbamoyl)benzoate
CID 171736575
(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-1-adamantyl) 4-methylbenzoate
CID 59440669
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
1-adamantylmethyl 4-(methanesulfonamido)benzoate
CID 5305298
[(10R)-6-sulfanyl-1-tetracyclo[6.3.1.03,10.05,10]dodecanyl] 4-methylbenzoate
CID 163590389
3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide
CID 3587184
1-tetracyclo[5.2.1.03,8.05,8]decanyl 4-methylbenzoate
CID 147562498
ethyl 4-(1-adamantylmethylamino)benzoate
CID 57474987
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 27968156

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)phenyl]sulfanyl-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)phenyl]sulfanyl-2-(methylcarbamoyl)benzoate (CID 171736595) is 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.
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)phenyl]sulfanyl-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)phenyl]sulfanyl-2-(methylcarbamoyl)benzoate is C=CC(=O)COC(=O)c1ccc(Sc2ccc(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)phenyl]sulfanyl-2-(methylcarbamoyl)benzoate?
The InChIKey is TXSAJSZIIRNNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N2O12S/c1-5-36(54)26-62-48(60)40-17-15-38(20-42(40)44(56)52-4)66-39-16-18-41(49(61)63-27-37(55)6-2)43(21-39)45(57)53-35-13-11-34(12-14-35)47(59)65-51-24-31-19-32(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)phenyl]sulfanyl-2-(methylcarbamoyl)benzoate?
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 has a molecular weight of 913.01 g/mol, XLogP of 7.93, 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)phenyl]sulfanyl-2-(methylcarbamoyl)benzoate is sourced from PubChem (CID 171736595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).