tert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

C32H35N5O5S — CID 174159413

IUPACtert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
SMILESCc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(c1)CN=C3Nc1ncc(S(=O)(=O)N(C)C)cc1C)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C32H35N5O5S/c1-18-8-11-26-24(12-18)32(29(38)37(26)30(39)42-31(3,4)5)15-25(32)20-9-10-23-21(14-20)16-33-28(23)35-27-19(2)13-22(17-34-27)43(40,41)36(6)7/h8-14,17,25H,15-16H2,1-7H3,(H,33,34,35)/t25-,32-/m0/s1
InChIKeyDQDMFWGYGIBZBF-UKJJDJLKSA-N
MW601.73 g/mol
LogP5.03
Rot. Bonds4

About tert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

tert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (PubChem CID 174159413) has the molecular formula C32H35N5O5S and a molecular weight of 601.73 g/mol. Its IUPAC name is tert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
PubChem CID174159413
Molecular FormulaC32H35N5O5S
Molecular Weight601.73 g/mol
Exact Mass601.24
IUPAC Nametert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
SMILESCc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(c1)CN=C3Nc1ncc(S(=O)(=O)N(C)C)cc1C)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C32H35N5O5S/c1-18-8-11-26-24(12-18)32(29(38)37(26)30(39)42-31(3,4)5)15-25(32)20-9-10-23-21(14-20)16-33-28(23)35-27-19(2)13-22(17-34-27)43(40,41)36(6)7/h8-14,17,25H,15-16H2,1-7H3,(H,33,34,35)/t25-,32-/m0/s1
InChIKeyDQDMFWGYGIBZBF-UKJJDJLKSA-N
XLogP5.03
TPSA121.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,2S)-2-[1-[(1,4-dimethylpyrazol-3-yl)amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 174159330
tert-butyl (1R,2S)-2-[3-[[5-(dimethylsulfamoyl)-3-methoxy-2-pyridinyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 166129160
tert-butyl (1R,2S)-2-[3-[(5-ethoxypyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 174159245
tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 174159244
tert-butyl (1R,2S)-2-[3-[[5-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 166129108
(1R,2S)-2-[3-[(5-cyclopropylpyrimidin-4-yl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid
CID 170329053
tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 171506898
(2S)-2-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid
CID 174159570
2-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylic acid
CID 174218287
tert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate
CID 139259484
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236027
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 132530946

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (CID 174159413) is tert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is Cc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(c1)CN=C3Nc1ncc(S(=O)(=O)N(C)C)cc1C)C(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
The InChIKey is DQDMFWGYGIBZBF-UKJJDJLKSA-N. The full InChI is InChI=1S/C32H35N5O5S/c1-18-8-11-26-24(12-18)32(29(38)37(26)30(39)42-31(3,4)5)15-25(32)20-9-10-23-21(14-20)16-33-28(23)35-27-19(2)13-22(17-34-27)43(40,41)36(6)7/h8-14,17,25H,15-16H2,1-7H3,(H,33,34,35)/t25-,32-/m0/s1.
What are the key properties of tert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?
tert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate has a molecular weight of 601.73 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S)-2-[1-[[5-(dimethylsulfamoyl)-3-methyl-2-pyridinyl]amino]-3H-isoindol-5-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 174159413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).