8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid

C26H36N4O7S — CID 58369899

IUPAC8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCCCC(=O)NC(CCC(N)=O)C(=O)CCC(=O)O)cccc12
InChIInChI=1S/C26H36N4O7S/c1-30(2)21-10-6-9-19-18(21)8-7-11-23(19)38(36,37)28-17-5-3-4-12-25(33)29-20(13-15-24(27)32)22(31)14-16-26(34)35/h6-11,20,28H,3-5,12-17H2,1-2H3,(H2,27,32)(H,29,33)(H,34,35)
InChIKeyVEECIISLDFRRFR-UHFFFAOYSA-N
MW548.66 g/mol
LogP1.93
Rot. Bonds17

About 8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid

8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid (PubChem CID 58369899) has the molecular formula C26H36N4O7S and a molecular weight of 548.66 g/mol. Its IUPAC name is 8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid.

Molecular Properties

Compound Name8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid
PubChem CID58369899
Molecular FormulaC26H36N4O7S
Molecular Weight548.66 g/mol
Exact Mass548.23
IUPAC Name8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCCCC(=O)NC(CCC(N)=O)C(=O)CCC(=O)O)cccc12
InChIInChI=1S/C26H36N4O7S/c1-30(2)21-10-6-9-19-18(21)8-7-11-23(19)38(36,37)28-17-5-3-4-12-25(33)29-20(13-15-24(27)32)22(31)14-16-26(34)35/h6-11,20,28H,3-5,12-17H2,1-2H3,(H2,27,32)(H,29,33)(H,34,35)
InChIKeyVEECIISLDFRRFR-UHFFFAOYSA-N
XLogP1.93
TPSA175.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid?
The IUPAC name of 8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid (CID 58369899) is 8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid.
What is the SMILES notation for 8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid?
The canonical SMILES for 8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid is CN(C)c1cccc2c(S(=O)(=O)NCCCCCC(=O)NC(CCC(N)=O)C(=O)CCC(=O)O)cccc12.
What is the InChIKey of 8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid?
The InChIKey is VEECIISLDFRRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O7S/c1-30(2)21-10-6-9-19-18(21)8-7-11-23(19)38(36,37)28-17-5-3-4-12-25(33)29-20(13-15-24(27)32)22(31)14-16-26(34)35/h6-11,20,28H,3-5,12-17H2,1-2H3,(H2,27,32)(H,29,33)(H,34,35).
What are the key properties of 8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid?
8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid has a molecular weight of 548.66 g/mol, XLogP of 1.93, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]-4,8-dioxooctanoic acid is sourced from PubChem (CID 58369899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).