bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate

C34H46N4O8 — CID 66574923

IUPACbis[(8-anilino-8-oxooctanoyl)amino] hexanedioate
SMILESO=C(CCCCCCC(=O)Nc1ccccc1)NOC(=O)CCCCC(=O)ONC(=O)CCCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C34H46N4O8/c39-29(35-27-17-7-5-8-18-27)21-11-1-3-13-23-31(41)37-45-33(43)25-15-16-26-34(44)46-38-32(42)24-14-4-2-12-22-30(40)36-28-19-9-6-10-20-28/h5-10,17-20H,1-4,11-16,21-26H2,(H,35,39)(H,36,40)(H,37,41)(H,38,42)
InChIKeyNJSQGMADHBHJSQ-UHFFFAOYSA-N
MW638.76 g/mol
LogP5.65
Rot. Bonds21

About bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate

bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate (PubChem CID 66574923) has the molecular formula C34H46N4O8 and a molecular weight of 638.76 g/mol. Its IUPAC name is bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate.

Molecular Properties

Compound Namebis[(8-anilino-8-oxooctanoyl)amino] hexanedioate
PubChem CID66574923
Molecular FormulaC34H46N4O8
Molecular Weight638.76 g/mol
Exact Mass638.33
IUPAC Namebis[(8-anilino-8-oxooctanoyl)amino] hexanedioate
SMILESO=C(CCCCCCC(=O)Nc1ccccc1)NOC(=O)CCCCC(=O)ONC(=O)CCCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C34H46N4O8/c39-29(35-27-17-7-5-8-18-27)21-11-1-3-13-23-31(41)37-45-33(43)25-15-16-26-34(44)46-38-32(42)24-14-4-2-12-22-30(40)36-28-19-9-6-10-20-28/h5-10,17-20H,1-4,11-16,21-26H2,(H,35,39)(H,36,40)(H,37,41)(H,38,42)
InChIKeyNJSQGMADHBHJSQ-UHFFFAOYSA-N
XLogP5.65
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(8-anilino-8-oxooctanoyl)amino] 3-phenylpropanoate
CID 11589333
3-[[(8-anilino-8-oxooctanoyl)amino]oxycarbonylamino]propanoic acid
CID 146370179
7-bromo-N-phenylheptanamide
CID 11266084
11-anilino-11-oxoundecanoic acid
CID 150341840
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
(6-anilino-6-oxohexyl) acetate
CID 154158064
N-phenylheptatetracontanamide
CID 150503307
N-phenylpentacosanamide
CID 19025260
N-phenyl-10-sulfanyldecanamide
CID 89127946
N-phenyl-9-sulfanylnonanamide
CID 89127947
8-oxo-N-phenyloctanamide
CID 15739209
7-amino-N-(4-anilinophenyl)heptanamide
CID 119676142

Frequently Asked Questions

What is the IUPAC name of bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate?
The IUPAC name of bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate (CID 66574923) is bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate.
What is the SMILES notation for bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate?
The canonical SMILES for bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate is O=C(CCCCCCC(=O)Nc1ccccc1)NOC(=O)CCCCC(=O)ONC(=O)CCCCCCC(=O)Nc1ccccc1.
What is the InChIKey of bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate?
The InChIKey is NJSQGMADHBHJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O8/c39-29(35-27-17-7-5-8-18-27)21-11-1-3-13-23-31(41)37-45-33(43)25-15-16-26-34(44)46-38-32(42)24-14-4-2-12-22-30(40)36-28-19-9-6-10-20-28/h5-10,17-20H,1-4,11-16,21-26H2,(H,35,39)(H,36,40)(H,37,41)(H,38,42).
What are the key properties of bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate?
bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate has a molecular weight of 638.76 g/mol, XLogP of 5.65, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate is sourced from PubChem (CID 66574923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).