2-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]naphthalen-1-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide

C30H39N3O8S — CID 24968246

IUPAC2-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]naphthalen-1-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide
SMILESCOc1c(NC(=O)C(=O)c2ccc(OCCN(CCO)CCO)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C30H39N3O8S/c1-30(2,3)20-18-24(28(40-4)25(19-20)32-42(5,38)39)31-29(37)27(36)23-10-11-26(22-9-7-6-8-21(22)23)41-17-14-33(12-15-34)13-16-35/h6-11,18-19,32,34-35H,12-17H2,1-5H3,(H,31,37)
InChIKeyQBISNYGDFHPMOY-UHFFFAOYSA-N
MW601.72 g/mol
LogP3.00
Rot. Bonds14

About 2-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]naphthalen-1-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide

2-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]naphthalen-1-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide (PubChem CID 24968246) has the molecular formula C30H39N3O8S and a molecular weight of 601.72 g/mol. Its IUPAC name is 2-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]naphthalen-1-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]naphthalen-1-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide
PubChem CID24968246
Molecular FormulaC30H39N3O8S
Molecular Weight601.72 g/mol
Exact Mass601.25
IUPAC Name2-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]naphthalen-1-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide
SMILESCOc1c(NC(=O)C(=O)c2ccc(OCCN(CCO)CCO)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C30H39N3O8S/c1-30(2,3)20-18-24(28(40-4)25(19-20)32-42(5,38)39)31-29(37)27(36)23-10-11-26(22-9-7-6-8-21(22)23)41-17-14-33(12-15-34)13-16-35/h6-11,18-19,32,34-35H,12-17H2,1-5H3,(H,31,37)
InChIKeyQBISNYGDFHPMOY-UHFFFAOYSA-N
XLogP3.00
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.72
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]naphthalen-1-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide?
The IUPAC name of 2-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]naphthalen-1-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide (CID 24968246) is 2-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]naphthalen-1-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide.
What is the SMILES notation for 2-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]naphthalen-1-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide?
The canonical SMILES for 2-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]naphthalen-1-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide is COc1c(NC(=O)C(=O)c2ccc(OCCN(CCO)CCO)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of 2-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]naphthalen-1-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide?
The InChIKey is QBISNYGDFHPMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O8S/c1-30(2,3)20-18-24(28(40-4)25(19-20)32-42(5,38)39)31-29(37)27(36)23-10-11-26(22-9-7-6-8-21(22)23)41-17-14-33(12-15-34)13-16-35/h6-11,18-19,32,34-35H,12-17H2,1-5H3,(H,31,37).
What are the key properties of 2-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]naphthalen-1-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide?
2-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]naphthalen-1-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide has a molecular weight of 601.72 g/mol, XLogP of 3.00, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]naphthalen-1-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxoacetamide is sourced from PubChem (CID 24968246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).