2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid

C30H38N2O5 — CID 172683750

IUPAC2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid
SMILESCCCCCC(=O)NC1(c2ccc(C(C)C)cc2C(CCCC)C(=O)O)C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C30H38N2O5/c1-5-7-9-14-25(33)32-30(27(34)21-12-10-13-24(31)26(21)28(30)35)23-16-15-19(18(3)4)17-22(23)20(29(36)37)11-8-6-2/h10,12-13,15-18,20H,5-9,11,14,31H2,1-4H3,(H,32,33)(H,36,37)
InChIKeyATGKIEGZUMMLKE-UHFFFAOYSA-N
MW506.64 g/mol
LogP5.72
Rot. Bonds12

About 2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid

2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid (PubChem CID 172683750) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is 2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid.

Molecular Properties

Compound Name2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid
PubChem CID172683750
Molecular FormulaC30H38N2O5
Molecular Weight506.64 g/mol
Exact Mass506.28
IUPAC Name2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid
SMILESCCCCCC(=O)NC1(c2ccc(C(C)C)cc2C(CCCC)C(=O)O)C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C30H38N2O5/c1-5-7-9-14-25(33)32-30(27(34)21-12-10-13-24(31)26(21)28(30)35)23-16-15-19(18(3)4)17-22(23)20(29(36)37)11-8-6-2/h10,12-13,15-18,20H,5-9,11,14,31H2,1-4H3,(H,32,33)(H,36,37)
InChIKeyATGKIEGZUMMLKE-UHFFFAOYSA-N
XLogP5.72
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic 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

2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid
CID 172857555
2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid
CID 172692431
[2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate
CID 71477751
[2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron
CID 159565640
N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide
CID 140639211
N-[1-amino-4b-(1-hydroxyhexoxy)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]hexanamide
CID 134250429
N-[4-amino-1,3-dioxo-2-(4-propan-2-ylphenyl)inden-2-yl]acetamide
CID 141356074
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)propanamide
CID 90097624
1-[2,4-di(propan-2-yl)phenyl]hexan-1-one
CID 43338073
1-[2,4-di(propan-2-yl)phenyl]octan-1-one
CID 63492659
[2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate
CID 138714422
[1-amino-9b-(methylamino)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-4b-yl] butanoate
CID 138662068

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid?
The IUPAC name of 2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid (CID 172683750) is 2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid.
What is the SMILES notation for 2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid?
The canonical SMILES for 2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid is CCCCCC(=O)NC1(c2ccc(C(C)C)cc2C(CCCC)C(=O)O)C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of 2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid?
The InChIKey is ATGKIEGZUMMLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-5-7-9-14-25(33)32-30(27(34)21-12-10-13-24(31)26(21)28(30)35)23-16-15-19(18(3)4)17-22(23)20(29(36)37)11-8-6-2/h10,12-13,15-18,20H,5-9,11,14,31H2,1-4H3,(H,32,33)(H,36,37).
What are the key properties of 2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid?
2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid has a molecular weight of 506.64 g/mol, XLogP of 5.72, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid is sourced from PubChem (CID 172683750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).