methyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate

C29H35N3O6S2 — CID 22983238

IUPACmethyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate
SMILESCCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C(C)=O)C(C(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C29H35N3O6S2/c1-6-30-29(35)31-40(36,37)28-25(17-24(39-28)16-19(2)3)22-14-12-21(13-15-22)18-32(20(4)33)26(27(34)38-5)23-10-8-7-9-11-23/h7-15,17,19,26H,6,16,18H2,1-5H3,(H2,30,31,35)
InChIKeyFDAHGDZOHLDNQN-UHFFFAOYSA-N
MW585.75 g/mol
LogP4.88
Rot. Bonds11

About methyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate

methyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate (PubChem CID 22983238) has the molecular formula C29H35N3O6S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is methyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate
PubChem CID22983238
Molecular FormulaC29H35N3O6S2
Molecular Weight585.75 g/mol
Exact Mass585.20
IUPAC Namemethyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate
SMILESCCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C(C)=O)C(C(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C29H35N3O6S2/c1-6-30-29(35)31-40(36,37)28-25(17-24(39-28)16-19(2)3)22-14-12-21(13-15-22)18-32(20(4)33)26(27(34)38-5)23-10-8-7-9-11-23/h7-15,17,19,26H,6,16,18H2,1-5H3,(H2,30,31,35)
InChIKeyFDAHGDZOHLDNQN-UHFFFAOYSA-N
XLogP4.88
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.75
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate?
The IUPAC name of methyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate (CID 22983238) is methyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate is CCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C(C)=O)C(C(=O)OC)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate?
The InChIKey is FDAHGDZOHLDNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S2/c1-6-30-29(35)31-40(36,37)28-25(17-24(39-28)16-19(2)3)22-14-12-21(13-15-22)18-32(20(4)33)26(27(34)38-5)23-10-8-7-9-11-23/h7-15,17,19,26H,6,16,18H2,1-5H3,(H2,30,31,35).
What are the key properties of methyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate?
methyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate has a molecular weight of 585.75 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[[4-[2-(ethylcarbamoylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-2-phenylacetate is sourced from PubChem (CID 22983238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).