N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide

C29H40Cl2N4O9S — CID 70912879

IUPACN-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide
SMILESCNC(=O)C(O)C(O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C29H40Cl2N4O9S/c1-32-28(38)26(36)27(37)29(39)33-6-8-42-10-12-44-13-11-43-9-7-34-45(40,41)21-5-3-4-19(14-21)23-17-35(2)18-24-22(23)15-20(30)16-25(24)31/h3-5,14-16,23,26-27,34,36-37H,6-13,17-18H2,1-2H3,(H,32,38)(H,33,39)
InChIKeyVTWRCKOZFUDTSU-UHFFFAOYSA-N
MW691.63 g/mol
LogP0.48
Rot. Bonds18

About N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide

N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide (PubChem CID 70912879) has the molecular formula C29H40Cl2N4O9S and a molecular weight of 691.63 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide
PubChem CID70912879
Molecular FormulaC29H40Cl2N4O9S
Molecular Weight691.63 g/mol
Exact Mass690.19
IUPAC NameN-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide
SMILESCNC(=O)C(O)C(O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C29H40Cl2N4O9S/c1-32-28(38)26(36)27(37)29(39)33-6-8-42-10-12-44-13-11-43-9-7-34-45(40,41)21-5-3-4-19(14-21)23-17-35(2)18-24-22(23)15-20(30)16-25(24)31/h3-5,14-16,23,26-27,34,36-37H,6-13,17-18H2,1-2H3,(H,32,38)(H,33,39)
InChIKeyVTWRCKOZFUDTSU-UHFFFAOYSA-N
XLogP0.48
TPSA175.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.63
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide?
The IUPAC name of N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide (CID 70912879) is N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide.
What is the SMILES notation for N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide?
The canonical SMILES for N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide is CNC(=O)C(O)C(O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.
What is the InChIKey of N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide?
The InChIKey is VTWRCKOZFUDTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40Cl2N4O9S/c1-32-28(38)26(36)27(37)29(39)33-6-8-42-10-12-44-13-11-43-9-7-34-45(40,41)21-5-3-4-19(14-21)23-17-35(2)18-24-22(23)15-20(30)16-25(24)31/h3-5,14-16,23,26-27,34,36-37H,6-13,17-18H2,1-2H3,(H,32,38)(H,33,39).
What are the key properties of N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide?
N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide has a molecular weight of 691.63 g/mol, XLogP of 0.48, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-methylbutanediamide is sourced from PubChem (CID 70912879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).