(2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid

C27H26N2O7S — CID 59206291

IUPAC(2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1
InChIInChI=1S/C27H26N2O7S/c1-16-3-7-20(28-26(32)27(11-12-27)19-6-10-23-24(13-19)36-15-35-23)14-22(16)18-4-8-21(9-5-18)37(33,34)29-17(2)25(30)31/h3-10,13-14,17,29H,11-12,15H2,1-2H3,(H,28,32)(H,30,31)/t17-/m1/s1
InChIKeyYWEBXNXQKHEGSL-QGZVFWFLSA-N
MW522.58 g/mol
LogP3.81
Rot. Bonds8

About (2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid

(2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 59206291) has the molecular formula C27H26N2O7S and a molecular weight of 522.58 g/mol. Its IUPAC name is (2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid
PubChem CID59206291
Molecular FormulaC27H26N2O7S
Molecular Weight522.58 g/mol
Exact Mass522.15
IUPAC Name(2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1
InChIInChI=1S/C27H26N2O7S/c1-16-3-7-20(28-26(32)27(11-12-27)19-6-10-23-24(13-19)36-15-35-23)14-22(16)18-4-8-21(9-5-18)37(33,34)29-17(2)25(30)31/h3-10,13-14,17,29H,11-12,15H2,1-2H3,(H,28,32)(H,30,31)/t17-/m1/s1
InChIKeyYWEBXNXQKHEGSL-QGZVFWFLSA-N
XLogP3.81
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 162127444
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206514
1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206259
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206683
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-2-hydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 161498124
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-2,3-dihydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159958908
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
1-(1,3-benzodioxol-5-yl)-N-[3-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206569
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206288
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206480

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid (CID 59206291) is (2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is YWEBXNXQKHEGSL-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H26N2O7S/c1-16-3-7-20(28-26(32)27(11-12-27)19-6-10-23-24(13-19)36-15-35-23)14-22(16)18-4-8-21(9-5-18)37(33,34)29-17(2)25(30)31/h3-10,13-14,17,29H,11-12,15H2,1-2H3,(H,28,32)(H,30,31)/t17-/m1/s1.
What are the key properties of (2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid?
(2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 522.58 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 59206291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).