4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid

C39H43ClN4O9S — CID 58474098

IUPAC4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid
SMILESCS(=O)(=O)N[C@H](C/C=C/c1ccc(C(=O)O)cc1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)C[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C39H43ClN4O9S/c1-54(50,51)43-32(10-6-7-25-12-16-27(17-13-25)39(48)49)38(47)44-23-30(52-24-26-14-18-29(40)19-15-26)22-33(44)34(45)21-28(8-4-5-20-41)36(46)37-42-31-9-2-3-11-35(31)53-37/h2-3,6-7,9,11-19,28,30,32-33,43H,4-5,8,10,20-24,41H2,1H3,(H,48,49)/b7-6+/t28-,30-,32-,33+/m1/s1
InChIKeyBWVRAGNABPUJRF-FYRNVTEOSA-N
MW779.31 g/mol
LogP5.27
Rot. Bonds19

About 4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid

4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid (PubChem CID 58474098) has the molecular formula C39H43ClN4O9S and a molecular weight of 779.31 g/mol. Its IUPAC name is 4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid
PubChem CID58474098
Molecular FormulaC39H43ClN4O9S
Molecular Weight779.31 g/mol
Exact Mass778.24
IUPAC Name4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid
SMILESCS(=O)(=O)N[C@H](C/C=C/c1ccc(C(=O)O)cc1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)C[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C39H43ClN4O9S/c1-54(50,51)43-32(10-6-7-25-12-16-27(17-13-25)39(48)49)38(47)44-23-30(52-24-26-14-18-29(40)19-15-26)22-33(44)34(45)21-28(8-4-5-20-41)36(46)37-42-31-9-2-3-11-35(31)53-37/h2-3,6-7,9,11-19,28,30,32-33,43H,4-5,8,10,20-24,41H2,1H3,(H,48,49)/b7-6+/t28-,30-,32-,33+/m1/s1
InChIKeyBWVRAGNABPUJRF-FYRNVTEOSA-N
XLogP5.27
TPSA199.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.31
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid 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

tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate
CID 91116180
N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide
CID 58474064
(2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione
CID 58351826
N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide
CID 58474020
cyclohexyl N-[(E,2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-5-phenylpent-4-en-2-yl]carbamate
CID 24968954
[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
CID 58473893
(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 59013284
(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
CID 59013202
(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-1-[(E,2R)-6-(benzenesulfonyl)-2-(methanesulfonamido)hex-4-enoyl]-4-[(4-chlorophenyl)methylsulfonyl]pyrrolidine-2-carboxamide
CID 24969136
[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
CID 58474131
(2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidin-2-yl]butane-1,4-dione
CID 58351866
N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide
CID 58474015

Frequently Asked Questions

What is the IUPAC name of 4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid?
The IUPAC name of 4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid (CID 58474098) is 4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid is CS(=O)(=O)N[C@H](C/C=C/c1ccc(C(=O)O)cc1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)C[C@@H](CCCCN)C(=O)c1nc2ccccc2o1.
What is the InChIKey of 4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid?
The InChIKey is BWVRAGNABPUJRF-FYRNVTEOSA-N. The full InChI is InChI=1S/C39H43ClN4O9S/c1-54(50,51)43-32(10-6-7-25-12-16-27(17-13-25)39(48)49)38(47)44-23-30(52-24-26-14-18-29(40)19-15-26)22-33(44)34(45)21-28(8-4-5-20-41)36(46)37-42-31-9-2-3-11-35(31)53-37/h2-3,6-7,9,11-19,28,30,32-33,43H,4-5,8,10,20-24,41H2,1H3,(H,48,49)/b7-6+/t28-,30-,32-,33+/m1/s1.
What are the key properties of 4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid?
4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid has a molecular weight of 779.31 g/mol, XLogP of 5.27, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid is sourced from PubChem (CID 58474098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).