methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate

C32H39N3O7S — CID 70903468

IUPACmethyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate
SMILESCOC(=O)NC(C(=O)NC(C)CCCC(C)NS(=O)(=O)c1ccc(C(=O)OC)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H39N3O7S/c1-22(12-11-13-23(2)35-43(39,40)27-20-18-26(19-21-27)31(37)41-3)33-30(36)29(34-32(38)42-4)28(24-14-7-5-8-15-24)25-16-9-6-10-17-25/h5-10,14-23,28-29,35H,11-13H2,1-4H3,(H,33,36)(H,34,38)
InChIKeyCEQJBRKSFLVZDG-UHFFFAOYSA-N
MW609.75 g/mol
LogP4.37
Rot. Bonds14

About methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate

methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate (PubChem CID 70903468) has the molecular formula C32H39N3O7S and a molecular weight of 609.75 g/mol. Its IUPAC name is methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate
PubChem CID70903468
Molecular FormulaC32H39N3O7S
Molecular Weight609.75 g/mol
Exact Mass609.25
IUPAC Namemethyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate
SMILESCOC(=O)NC(C(=O)NC(C)CCCC(C)NS(=O)(=O)c1ccc(C(=O)OC)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H39N3O7S/c1-22(12-11-13-23(2)35-43(39,40)27-20-18-26(19-21-27)31(37)41-3)33-30(36)29(34-32(38)42-4)28(24-14-7-5-8-15-24)25-16-9-6-10-17-25/h5-10,14-23,28-29,35H,11-13H2,1-4H3,(H,33,36)(H,34,38)
InChIKeyCEQJBRKSFLVZDG-UHFFFAOYSA-N
XLogP4.37
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.75
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate with MolForge

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Related Compounds

methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
methyl N-[1-[[6-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 74437405
methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate
CID 59280306
methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
CID 43476805
4-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 9301798
methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate
CID 31700850
N-[(2R)-5-hydroxypentan-2-yl]benzenesulfonamide
CID 97051720
4-(heptan-2-ylsulfamoyl)benzoic acid
CID 43420676
methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71590722
4-[[(2S)-butan-2-yl]sulfamoyl]-N-[(1R)-1-phenylethyl]benzamide
CID 9315248
methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate
CID 14579287
4-[[(2R)-butan-2-yl]sulfamoyl]-N-[(1S)-1-phenylethyl]benzamide
CID 9315245

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate (CID 70903468) is methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate is COC(=O)NC(C(=O)NC(C)CCCC(C)NS(=O)(=O)c1ccc(C(=O)OC)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate?
The InChIKey is CEQJBRKSFLVZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O7S/c1-22(12-11-13-23(2)35-43(39,40)27-20-18-26(19-21-27)31(37)41-3)33-30(36)29(34-32(38)42-4)28(24-14-7-5-8-15-24)25-16-9-6-10-17-25/h5-10,14-23,28-29,35H,11-13H2,1-4H3,(H,33,36)(H,34,38).
What are the key properties of methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate?
methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate has a molecular weight of 609.75 g/mol, XLogP of 4.37, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate is sourced from PubChem (CID 70903468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).