4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-6-carbamoyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyloctanoic acid

C37H51N3O9 — CID 59725251

IUPAC4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-6-carbamoyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyloctanoic acid
SMILESCCC(CC(C)(CC(C)(CC(C)(C)C(=O)OCCOC)C(=O)O)C(=O)NCCCNC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C37H51N3O9/c1-7-25(30(38)42)22-36(4,24-37(5,33(45)46)23-35(2,3)34(47)49-21-20-48-6)32(44)40-19-11-18-39-31(43)28-16-14-27(15-17-28)29(41)26-12-9-8-10-13-26/h8-10,12-17,25H,7,11,18-24H2,1-6H3,(H2,38,42)(H,39,43)(H,40,44)(H,45,46)
InChIKeyBJIYKLNOTYVOCP-UHFFFAOYSA-N
MW681.83 g/mol
LogP4.15
Rot. Bonds21

About 4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-6-carbamoyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyloctanoic acid

4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-6-carbamoyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyloctanoic acid (PubChem CID 59725251) has the molecular formula C37H51N3O9 and a molecular weight of 681.83 g/mol. Its IUPAC name is 4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-6-carbamoyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyloctanoic acid.

Molecular Properties

Compound Name4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-6-carbamoyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyloctanoic acid
PubChem CID59725251
Molecular FormulaC37H51N3O9
Molecular Weight681.83 g/mol
Exact Mass681.36
IUPAC Name4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-6-carbamoyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyloctanoic acid
SMILESCCC(CC(C)(CC(C)(CC(C)(C)C(=O)OCCOC)C(=O)O)C(=O)NCCCNC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C37H51N3O9/c1-7-25(30(38)42)22-36(4,24-37(5,33(45)46)23-35(2,3)34(47)49-21-20-48-6)32(44)40-19-11-18-39-31(43)28-16-14-27(15-17-28)29(41)26-12-9-8-10-13-26/h8-10,12-17,25H,7,11,18-24H2,1-6H3,(H2,38,42)(H,39,43)(H,40,44)(H,45,46)
InChIKeyBJIYKLNOTYVOCP-UHFFFAOYSA-N
XLogP4.15
TPSA191.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.83
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-6-carbamoyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyloctanoic acid?
The IUPAC name of 4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-6-carbamoyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyloctanoic acid (CID 59725251) is 4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-6-carbamoyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyloctanoic acid.
What is the SMILES notation for 4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-6-carbamoyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyloctanoic acid?
The canonical SMILES for 4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-6-carbamoyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyloctanoic acid is CCC(CC(C)(CC(C)(CC(C)(C)C(=O)OCCOC)C(=O)O)C(=O)NCCCNC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(N)=O.
What is the InChIKey of 4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-6-carbamoyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyloctanoic acid?
The InChIKey is BJIYKLNOTYVOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N3O9/c1-7-25(30(38)42)22-36(4,24-37(5,33(45)46)23-35(2,3)34(47)49-21-20-48-6)32(44)40-19-11-18-39-31(43)28-16-14-27(15-17-28)29(41)26-12-9-8-10-13-26/h8-10,12-17,25H,7,11,18-24H2,1-6H3,(H2,38,42)(H,39,43)(H,40,44)(H,45,46).
What are the key properties of 4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-6-carbamoyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyloctanoic acid?
4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-6-carbamoyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyloctanoic acid has a molecular weight of 681.83 g/mol, XLogP of 4.15, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-benzoylbenzoyl)amino]propylcarbamoyl]-6-carbamoyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyloctanoic acid is sourced from PubChem (CID 59725251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).