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

C53H46N4O10 — CID 171736477

IUPAC2-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
SMILESC=CC(=O)COC(=O)c1ccc(C(C)(C)c2ccc(C(=O)OCC(=O)C=C)c(C(=O)Nc3cccc(C(=O)Nc4cccc5c(NC(=O)c6cccc(C)c6)cccc45)c3)c2)cc1C(=O)NC
InChIInChI=1S/C53H46N4O10/c1-7-37(58)29-66-51(64)41-23-21-34(27-43(41)49(62)54-6)53(4,5)35-22-24-42(52(65)67-30-38(59)8-2)44(28-35)50(63)55-36-16-10-15-33(26-36)48(61)57-46-20-12-17-39-40(46)18-11-19-45(39)56-47(60)32-14-9-13-31(3)25-32/h7-28H,1-2,29-30H2,3-6H3,(H,54,62)(H,55,63)(H,56,60)(H,57,61)
InChIKeyROZYRAOVJYBDKM-UHFFFAOYSA-N
MW898.97 g/mol
LogP8.41
Rot. Bonds17

About 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

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 (PubChem CID 171736477) has the molecular formula C53H46N4O10 and a molecular weight of 898.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID171736477
Molecular FormulaC53H46N4O10
Molecular Weight898.97 g/mol
Exact Mass898.32
IUPAC Name2-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
SMILESC=CC(=O)COC(=O)c1ccc(C(C)(C)c2ccc(C(=O)OCC(=O)C=C)c(C(=O)Nc3cccc(C(=O)Nc4cccc5c(NC(=O)c6cccc(C)c6)cccc45)c3)c2)cc1C(=O)NC
InChIInChI=1S/C53H46N4O10/c1-7-37(58)29-66-51(64)41-23-21-34(27-43(41)49(62)54-6)53(4,5)35-22-24-42(52(65)67-30-38(59)8-2)44(28-35)50(63)55-36-16-10-15-33(26-36)48(61)57-46-20-12-17-39-40(46)18-11-19-45(39)56-47(60)32-14-9-13-31(3)25-32/h7-28H,1-2,29-30H2,3-6H3,(H,54,62)(H,55,63)(H,56,60)(H,57,61)
InChIKeyROZYRAOVJYBDKM-UHFFFAOYSA-N
XLogP8.41
TPSA203.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.97
LogP ≤ 58.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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-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
[2-(3-methylanilino)-2-oxoethyl] 2-benzamidobenzoate
CID 3493766
2-chloroprop-2-enyl 2-[(3-methylbenzoyl)amino]benzoate
CID 46678769
2-benzamido-N-[3-(methylcarbamoyl)phenyl]benzamide
CID 112767345
1-N-methyl-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 58018070
N-(2-acetyl-5-tert-butylphenyl)-3-methylbenzamide
CID 3289780
methyl 3-[[2-[(3-methylphenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 52636365
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
CID 42976841
(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
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
benzyl 2-[(3-methylbenzoyl)amino]benzoate
CID 956272

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)COC(=O)c1ccc(C(C)(C)c2ccc(C(=O)OCC(=O)C=C)c(C(=O)Nc3cccc(C(=O)Nc4cccc5c(NC(=O)c6cccc(C)c6)cccc45)c3)c2)cc1C(=O)NC.
What is the InChIKey of 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?
The InChIKey is ROZYRAOVJYBDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N4O10/c1-7-37(58)29-66-51(64)41-23-21-34(27-43(41)49(62)54-6)53(4,5)35-22-24-42(52(65)67-30-38(59)8-2)44(28-35)50(63)55-36-16-10-15-33(26-36)48(61)57-46-20-12-17-39-40(46)18-11-19-45(39)56-47(60)32-14-9-13-31(3)25-32/h7-28H,1-2,29-30H2,3-6H3,(H,54,62)(H,55,63)(H,56,60)(H,57,61).
What are the key properties of 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?
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 has a molecular weight of 898.97 g/mol, XLogP of 8.41, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171736477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).