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

C40H47N5O9 — CID 59997859

IUPAC5-[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
SMILESCC(=O)N[C@@H]1C[C@@H](C(=O)N(Cc2ccccc2)c2ccc(C(N)=O)cc2)N(C(=O)[C@@H](NC(=O)CCc2ccc3c(c2)C(O)C(C)(C(=O)O)O3)C(C)(C)C)C1
InChIInChI=1S/C40H47N5O9/c1-23(46)42-27-20-30(36(50)44(21-25-9-7-6-8-10-25)28-15-13-26(14-16-28)35(41)49)45(22-27)37(51)33(39(2,3)4)43-32(47)18-12-24-11-17-31-29(19-24)34(48)40(5,54-31)38(52)53/h6-11,13-17,19,27,30,33-34,48H,12,18,20-22H2,1-5H3,(H2,41,49)(H,42,46)(H,43,47)(H,52,53)/t27-,30+,33-,34?,40?/m1/s1
InChIKeyBLFJOHOMCSVUAP-OGZWPUNHSA-N
MW741.84 g/mol
LogP2.86
Rot. Bonds12

About 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

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 (PubChem CID 59997859) has the molecular formula C40H47N5O9 and a molecular weight of 741.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID59997859
Molecular FormulaC40H47N5O9
Molecular Weight741.84 g/mol
Exact Mass741.34
IUPAC Name5-[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
SMILESCC(=O)N[C@@H]1C[C@@H](C(=O)N(Cc2ccccc2)c2ccc(C(N)=O)cc2)N(C(=O)[C@@H](NC(=O)CCc2ccc3c(c2)C(O)C(C)(C(=O)O)O3)C(C)(C)C)C1
InChIInChI=1S/C40H47N5O9/c1-23(46)42-27-20-30(36(50)44(21-25-9-7-6-8-10-25)28-15-13-26(14-16-28)35(41)49)45(22-27)37(51)33(39(2,3)4)43-32(47)18-12-24-11-17-31-29(19-24)34(48)40(5,54-31)38(52)53/h6-11,13-17,19,27,30,33-34,48H,12,18,20-22H2,1-5H3,(H2,41,49)(H,42,46)(H,43,47)(H,52,53)/t27-,30+,33-,34?,40?/m1/s1
InChIKeyBLFJOHOMCSVUAP-OGZWPUNHSA-N
XLogP2.86
TPSA208.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.84
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 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

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
5-[3-[[3,3-dimethyl-1-[2-[methyl-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2-formyl-3H-1-benzofuran-2-carboxylic acid
CID 142140594
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
1-N,4-N-bis[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(1-phenyl-3-phenylmethoxypropan-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143958435
(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 177375259
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
5-[3-[[(2S)-1-[(2S)-2-[(3-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-3-hydroxy-3H-1-benzofuran-2,2-dicarboxylic acid
CID 90748689
4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 163447079
1-N,3-N-bis[5-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 123974808
1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143537854
4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 118497911
1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 89087518

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H]1C[C@@H](C(=O)N(Cc2ccccc2)c2ccc(C(N)=O)cc2)N(C(=O)[C@@H](NC(=O)CCc2ccc3c(c2)C(O)C(C)(C(=O)O)O3)C(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is BLFJOHOMCSVUAP-OGZWPUNHSA-N. The full InChI is InChI=1S/C40H47N5O9/c1-23(46)42-27-20-30(36(50)44(21-25-9-7-6-8-10-25)28-15-13-26(14-16-28)35(41)49)45(22-27)37(51)33(39(2,3)4)43-32(47)18-12-24-11-17-31-29(19-24)34(48)40(5,54-31)38(52)53/h6-11,13-17,19,27,30,33-34,48H,12,18,20-22H2,1-5H3,(H2,41,49)(H,42,46)(H,43,47)(H,52,53)/t27-,30+,33-,34?,40?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 741.84 g/mol, XLogP of 2.86, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59997859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).