3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid

C35H39ClN4O8 — CID 20616309

IUPAC3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
SMILESCOc1cccc(C(=O)N(CCC(=O)O)CC(=O)N(CCC(C)C)CC(=O)Nc2ccc(C(=O)CC(=O)Nc3ccccc3Cl)cc2)c1
InChIInChI=1S/C35H39ClN4O8/c1-23(2)15-17-39(33(44)22-40(18-16-34(45)46)35(47)25-7-6-8-27(19-25)48-3)21-32(43)37-26-13-11-24(12-14-26)30(41)20-31(42)38-29-10-5-4-9-28(29)36/h4-14,19,23H,15-18,20-22H2,1-3H3,(H,37,43)(H,38,42)(H,45,46)
InChIKeyMALTVJGXPSEANO-UHFFFAOYSA-N
MW679.17 g/mol
LogP4.99
Rot. Bonds17

About 3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid

3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid (PubChem CID 20616309) has the molecular formula C35H39ClN4O8 and a molecular weight of 679.17 g/mol. Its IUPAC name is 3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
PubChem CID20616309
Molecular FormulaC35H39ClN4O8
Molecular Weight679.17 g/mol
Exact Mass678.25
IUPAC Name3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
SMILESCOc1cccc(C(=O)N(CCC(=O)O)CC(=O)N(CCC(C)C)CC(=O)Nc2ccc(C(=O)CC(=O)Nc3ccccc3Cl)cc2)c1
InChIInChI=1S/C35H39ClN4O8/c1-23(2)15-17-39(33(44)22-40(18-16-34(45)46)35(47)25-7-6-8-27(19-25)48-3)21-32(43)37-26-13-11-24(12-14-26)30(41)20-31(42)38-29-10-5-4-9-28(29)36/h4-14,19,23H,15-18,20-22H2,1-3H3,(H,37,43)(H,38,42)(H,45,46)
InChIKeyMALTVJGXPSEANO-UHFFFAOYSA-N
XLogP4.99
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.17
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic 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

3-[[2-[(2-anilino-2-oxoethyl)-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
CID 20616403
3-[[2-[[2-[4-(2-anilino-2-oxoethoxy)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid;ethane
CID 158463497
ethane;3-[[2-[[2-[4-(isoquinoline-3-carbonylamino)anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid
CID 160920806
3-[benzoyl-[2-[3-methylbutyl-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 20616380
3-[(3-acetylbenzoyl)-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 58599332
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-methoxy-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 5009561
2-[acetyl(3-methylbutyl)amino]-N-(3-methoxyphenyl)acetamide
CID 113166581
N-(2-chlorophenyl)-4-(3-methoxyphenyl)-2,4-dioxobutanamide
CID 22431239
3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate
CID 5258804
3-[acetyl(3-methylbutyl)amino]-N-(3-methoxyphenyl)propanamide
CID 113122930
4-chloro-3-[(3-methoxybenzoyl)amino]-N-(3-methylbutyl)benzamide
CID 1228530

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid (CID 20616309) is 3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid is COc1cccc(C(=O)N(CCC(=O)O)CC(=O)N(CCC(C)C)CC(=O)Nc2ccc(C(=O)CC(=O)Nc3ccccc3Cl)cc2)c1.
What is the InChIKey of 3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid?
The InChIKey is MALTVJGXPSEANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN4O8/c1-23(2)15-17-39(33(44)22-40(18-16-34(45)46)35(47)25-7-6-8-27(19-25)48-3)21-32(43)37-26-13-11-24(12-14-26)30(41)20-31(42)38-29-10-5-4-9-28(29)36/h4-14,19,23H,15-18,20-22H2,1-3H3,(H,37,43)(H,38,42)(H,45,46).
What are the key properties of 3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid?
3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid has a molecular weight of 679.17 g/mol, XLogP of 4.99, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[4-[3-(2-chloroanilino)-3-oxopropanoyl]anilino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-(3-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 20616309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).