3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid

C32H37N5O6 — CID 20616380

IUPAC3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid
SMILESCC(C)CCN(CC(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)CN(CCC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C32H37N5O6/c1-23(2)17-19-36(29(39)22-37(20-18-30(40)41)31(42)24-9-5-3-6-10-24)21-28(38)33-26-13-15-27(16-14-26)35-32(43)34-25-11-7-4-8-12-25/h3-16,23H,17-22H2,1-2H3,(H,33,38)(H,40,41)(H2,34,35,43)
InChIKeyIKPJVXVTEQFKTL-UHFFFAOYSA-N
MW587.68 g/mol
LogP4.76
Rot. Bonds14

About 3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid

3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 20616380) has the molecular formula C32H37N5O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is 3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid
PubChem CID20616380
Molecular FormulaC32H37N5O6
Molecular Weight587.68 g/mol
Exact Mass587.27
IUPAC Name3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid
SMILESCC(C)CCN(CC(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)CN(CCC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C32H37N5O6/c1-23(2)17-19-36(29(39)22-37(20-18-30(40)41)31(42)24-9-5-3-6-10-24)21-28(38)33-26-13-15-27(16-14-26)35-32(43)34-25-11-7-4-8-12-25/h3-16,23H,17-22H2,1-2H3,(H,33,38)(H,40,41)(H2,34,35,43)
InChIKeyIKPJVXVTEQFKTL-UHFFFAOYSA-N
XLogP4.76
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid with MolForge

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Related Compounds

3-[(3-acetylbenzoyl)-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 58599332
3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
CID 20616403
3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 58599274
3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane
CID 158463497
3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 20616383
ethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
CID 160920806
3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
CID 20616309
3-[furan-3-ylsulfinyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 91171991
N-(3-methylbutyl)-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 4087470
ethyl 3-[[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoate
CID 20616496
2-[acetyl(3-methylbutyl)amino]-N-(4-acetylphenyl)acetamide
CID 113166595
N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylbenzamide
CID 18077820

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid (CID 20616380) is 3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid is CC(C)CCN(CC(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)CN(CCC(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is IKPJVXVTEQFKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O6/c1-23(2)17-19-36(29(39)22-37(20-18-30(40)41)31(42)24-9-5-3-6-10-24)21-28(38)33-26-13-15-27(16-14-26)35-32(43)34-25-11-7-4-8-12-25/h3-16,23H,17-22H2,1-2H3,(H,33,38)(H,40,41)(H2,34,35,43).
What are the key properties of 3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid?
3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 587.68 g/mol, XLogP of 4.76, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 20616380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).