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

C32H42N2O5 — CID 172857555

IUPAC2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid
SMILESCCCCCCC(=O)NC1(c2ccc(C(C)C)cc2C(CCCCC)C(=O)O)C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C32H42N2O5/c1-5-7-9-11-16-27(35)34-32(29(36)23-14-12-15-26(33)28(23)30(32)37)25-18-17-21(20(3)4)19-24(25)22(31(38)39)13-10-8-6-2/h12,14-15,17-20,22H,5-11,13,16,33H2,1-4H3,(H,34,35)(H,38,39)
InChIKeyYXMGPCZYJVEHNQ-UHFFFAOYSA-N
MW534.70 g/mol
LogP6.50
Rot. Bonds14

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

2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid (PubChem CID 172857555) has the molecular formula C32H42N2O5 and a molecular weight of 534.70 g/mol. Its IUPAC name is 2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid.

Molecular Properties

Compound Name2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid
PubChem CID172857555
Molecular FormulaC32H42N2O5
Molecular Weight534.70 g/mol
Exact Mass534.31
IUPAC Name2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid
SMILESCCCCCCC(=O)NC1(c2ccc(C(C)C)cc2C(CCCCC)C(=O)O)C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C32H42N2O5/c1-5-7-9-11-16-27(35)34-32(29(36)23-14-12-15-26(33)28(23)30(32)37)25-18-17-21(20(3)4)19-24(25)22(31(38)39)13-10-8-6-2/h12,14-15,17-20,22H,5-11,13,16,33H2,1-4H3,(H,34,35)(H,38,39)
InChIKeyYXMGPCZYJVEHNQ-UHFFFAOYSA-N
XLogP6.50
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 56.50
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'}

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Related Compounds

2-[2-[4-amino-2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid
CID 172683750
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
2-(2-amino-3-methylphenyl)decanoic acid
CID 106987425
1-[2,4-di(propan-2-yl)phenyl]octan-1-one
CID 63492659
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)propanamide
CID 90097624
2-(2-amino-3-fluorophenyl)decanoic acid
CID 106820197
2-(2-amino-3-bromophenyl)decanoic acid
CID 106987429

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid?
The IUPAC name of 2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid (CID 172857555) is 2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid.
What is the SMILES notation for 2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid?
The canonical SMILES for 2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid is CCCCCCC(=O)NC1(c2ccc(C(C)C)cc2C(CCCCC)C(=O)O)C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of 2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid?
The InChIKey is YXMGPCZYJVEHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O5/c1-5-7-9-11-16-27(35)34-32(29(36)23-14-12-15-26(33)28(23)30(32)37)25-18-17-21(20(3)4)19-24(25)22(31(38)39)13-10-8-6-2/h12,14-15,17-20,22H,5-11,13,16,33H2,1-4H3,(H,34,35)(H,38,39).
What are the key properties of 2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid?
2-[2-[4-amino-2-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid has a molecular weight of 534.70 g/mol, XLogP of 6.50, 14 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-(heptanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]heptanoic acid is sourced from PubChem (CID 172857555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).