6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid

C53H96N2O7 — CID 102513410

IUPAC6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid
SMILESCCCCCCCCCCCCOc1cc(C(=O)NCCCC(=O)NCCCCCC(=O)O)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C53H96N2O7/c1-4-7-10-13-16-19-22-25-28-34-42-60-48-45-47(53(59)55-41-37-38-50(56)54-40-33-31-32-39-51(57)58)46-49(61-43-35-29-26-23-20-17-14-11-8-5-2)52(48)62-44-36-30-27-24-21-18-15-12-9-6-3/h45-46H,4-44H2,1-3H3,(H,54,56)(H,55,59)(H,57,58)
InChIKeyUNSUENWVQDWOJA-UHFFFAOYSA-N
MW873.36 g/mol
LogP14.86
Rot. Bonds47

About 6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid

6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid (PubChem CID 102513410) has the molecular formula C53H96N2O7 and a molecular weight of 873.36 g/mol. Its IUPAC name is 6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid
PubChem CID102513410
Molecular FormulaC53H96N2O7
Molecular Weight873.36 g/mol
Exact Mass872.72
IUPAC Name6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid
SMILESCCCCCCCCCCCCOc1cc(C(=O)NCCCC(=O)NCCCCCC(=O)O)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C53H96N2O7/c1-4-7-10-13-16-19-22-25-28-34-42-60-48-45-47(53(59)55-41-37-38-50(56)54-40-33-31-32-39-51(57)58)46-49(61-43-35-29-26-23-20-17-14-11-8-5-2)52(48)62-44-36-30-27-24-21-18-15-12-9-6-3/h45-46H,4-44H2,1-3H3,(H,54,56)(H,55,59)(H,57,58)
InChIKeyUNSUENWVQDWOJA-UHFFFAOYSA-N
XLogP14.86
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.36
LogP ≤ 514.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-tridodecoxy-N-[3-[3-[(3,4,5-tridodecoxybenzoyl)amino]propylamino]propyl]benzamide
CID 102473799
3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide
CID 102133927
3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide
CID 102112474
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
4-(tridecanoylamino)butanoic acid
CID 164851630
11-(dodecanoylamino)undecanoic acid
CID 4163254
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate
CID 102587410
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
6-(hexanoylamino)-N-(7-methoxyheptyl)hexanamide
CID 170966383

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid?
The IUPAC name of 6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid (CID 102513410) is 6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid.
What is the SMILES notation for 6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid?
The canonical SMILES for 6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid is CCCCCCCCCCCCOc1cc(C(=O)NCCCC(=O)NCCCCCC(=O)O)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid?
The InChIKey is UNSUENWVQDWOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H96N2O7/c1-4-7-10-13-16-19-22-25-28-34-42-60-48-45-47(53(59)55-41-37-38-50(56)54-40-33-31-32-39-51(57)58)46-49(61-43-35-29-26-23-20-17-14-11-8-5-2)52(48)62-44-36-30-27-24-21-18-15-12-9-6-3/h45-46H,4-44H2,1-3H3,(H,54,56)(H,55,59)(H,57,58).
What are the key properties of 6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid?
6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid has a molecular weight of 873.36 g/mol, XLogP of 14.86, 47 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid is sourced from PubChem (CID 102513410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).