methyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate

C41H47N5O9 — CID 12017859

IUPACmethyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate
SMILESCOC(=O)C(OC(C)=O)c1ccc(/C=C/C(=O)N[C@H](C(=O)N2C[C@@H](NC(C)=O)C[C@H]2C(=O)N(Cc2ccccc2)c2ccc(C(N)=O)cc2)C(C)(C)C)cc1
InChIInChI=1S/C41H47N5O9/c1-25(47)43-31-22-33(38(51)45(23-28-10-8-7-9-11-28)32-19-17-30(18-20-32)37(42)50)46(24-31)39(52)36(41(3,4)5)44-34(49)21-14-27-12-15-29(16-13-27)35(40(53)54-6)55-26(2)48/h7-21,31,33,35-36H,22-24H2,1-6H3,(H2,42,50)(H,43,47)(H,44,49)/b21-14+/t31-,33-,35?,36+/m0/s1
InChIKeyHNECQTPKMFWPOV-XXYUSBQGSA-N
MW753.85 g/mol
LogP3.45
Rot. Bonds13

About methyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate

methyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate (PubChem CID 12017859) has the molecular formula C41H47N5O9 and a molecular weight of 753.85 g/mol. Its IUPAC name is methyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate
PubChem CID12017859
Molecular FormulaC41H47N5O9
Molecular Weight753.85 g/mol
Exact Mass753.34
IUPAC Namemethyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate
SMILESCOC(=O)C(OC(C)=O)c1ccc(/C=C/C(=O)N[C@H](C(=O)N2C[C@@H](NC(C)=O)C[C@H]2C(=O)N(Cc2ccccc2)c2ccc(C(N)=O)cc2)C(C)(C)C)cc1
InChIInChI=1S/C41H47N5O9/c1-25(47)43-31-22-33(38(51)45(23-28-10-8-7-9-11-28)32-19-17-30(18-20-32)37(42)50)46(24-31)39(52)36(41(3,4)5)44-34(49)21-14-27-12-15-29(16-13-27)35(40(53)54-6)55-26(2)48/h7-21,31,33,35-36H,22-24H2,1-6H3,(H2,42,50)(H,43,47)(H,44,49)/b21-14+/t31-,33-,35?,36+/m0/s1
InChIKeyHNECQTPKMFWPOV-XXYUSBQGSA-N
XLogP3.45
TPSA194.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500753.85
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-[[(2S)-1-[(2S,4R)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxylic acid
CID 59997859
(E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
CID 22955979
methyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate
CID 12017854
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate
CID 129035864
[4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
CID 172875009
4-[(E)-3-oxo-3-[(3-phenylcyclobutyl)amino]prop-1-enyl]benzamide
CID 75423907
3-hydroxy-5-[3-[[(2S)-1-[(2S)-2-[(4-methoxyphenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3H-1-benzofuran-2,2-dicarboxylic acid
CID 91253994
methyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane
CID 142095113
N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide
CID 123178992
tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123499472
methyl 2-[[4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-1-[1-hydroxy-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetate
CID 91239614
5-[3-[[(2S)-3,3-dimethyl-1-[(2S)-2-[methyl-[4-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid
CID 91216155

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate?
The IUPAC name of methyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate (CID 12017859) is methyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate.
What is the SMILES notation for methyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate?
The canonical SMILES for methyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate is COC(=O)C(OC(C)=O)c1ccc(/C=C/C(=O)N[C@H](C(=O)N2C[C@@H](NC(C)=O)C[C@H]2C(=O)N(Cc2ccccc2)c2ccc(C(N)=O)cc2)C(C)(C)C)cc1.
What is the InChIKey of methyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate?
The InChIKey is HNECQTPKMFWPOV-XXYUSBQGSA-N. The full InChI is InChI=1S/C41H47N5O9/c1-25(47)43-31-22-33(38(51)45(23-28-10-8-7-9-11-28)32-19-17-30(18-20-32)37(42)50)46(24-31)39(52)36(41(3,4)5)44-34(49)21-14-27-12-15-29(16-13-27)35(40(53)54-6)55-26(2)48/h7-21,31,33,35-36H,22-24H2,1-6H3,(H2,42,50)(H,43,47)(H,44,49)/b21-14+/t31-,33-,35?,36+/m0/s1.
What are the key properties of methyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate?
methyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate has a molecular weight of 753.85 g/mol, XLogP of 3.45, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate is sourced from PubChem (CID 12017859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).