methyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate

C28H39N3O8S2 — CID 22983235

IUPACmethyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate
SMILESCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C(=O)CCC(=O)OC)C(C(=O)OC)C(C)C)cc1
InChIInChI=1S/C28H39N3O8S2/c1-17(2)14-21-15-22(27(40-21)41(36,37)30-28(35)29-5)20-10-8-19(9-11-20)16-31(23(32)12-13-24(33)38-6)25(18(3)4)26(34)39-7/h8-11,15,17-18,25H,12-14,16H2,1-7H3,(H2,29,30,35)
InChIKeyQBNWXQWGMIWUIV-UHFFFAOYSA-N
MW609.77 g/mol
LogP3.71
Rot. Bonds13

About methyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate

methyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate (PubChem CID 22983235) has the molecular formula C28H39N3O8S2 and a molecular weight of 609.77 g/mol. Its IUPAC name is methyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate
PubChem CID22983235
Molecular FormulaC28H39N3O8S2
Molecular Weight609.77 g/mol
Exact Mass609.22
IUPAC Namemethyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate
SMILESCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C(=O)CCC(=O)OC)C(C(=O)OC)C(C)C)cc1
InChIInChI=1S/C28H39N3O8S2/c1-17(2)14-21-15-22(27(40-21)41(36,37)30-28(35)29-5)20-10-8-19(9-11-20)16-31(23(32)12-13-24(33)38-6)25(18(3)4)26(34)39-7/h8-11,15,17-18,25H,12-14,16H2,1-7H3,(H2,29,30,35)
InChIKeyQBNWXQWGMIWUIV-UHFFFAOYSA-N
XLogP3.71
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.77
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate (CID 22983235) is methyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate is CNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C(=O)CCC(=O)OC)C(C(=O)OC)C(C)C)cc1.
What is the InChIKey of methyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate?
The InChIKey is QBNWXQWGMIWUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O8S2/c1-17(2)14-21-15-22(27(40-21)41(36,37)30-28(35)29-5)20-10-8-19(9-11-20)16-31(23(32)12-13-24(33)38-6)25(18(3)4)26(34)39-7/h8-11,15,17-18,25H,12-14,16H2,1-7H3,(H2,29,30,35).
What are the key properties of methyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate?
methyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate has a molecular weight of 609.77 g/mol, XLogP of 3.71, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxy-4-oxobutanoyl)-[[4-[2-(methylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoate is sourced from PubChem (CID 22983235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).