tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate

C26H33N3O5S — CID 59717999

IUPACtert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)C2)c2c1CCC2
InChIInChI=1S/C26H33N3O5S/c1-17-8-5-6-9-19(17)24(30)27-22-12-13-23(21-11-7-10-20(21)22)35(32,33)28-18-14-15-29(16-18)25(31)34-26(2,3)4/h5-6,8-9,12-13,18,28H,7,10-11,14-16H2,1-4H3,(H,27,30)
InChIKeyUCNPMFRWTVMZQP-UHFFFAOYSA-N
MW499.63 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 59717999) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate
PubChem CID59717999
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Nametert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)C2)c2c1CCC2
InChIInChI=1S/C26H33N3O5S/c1-17-8-5-6-9-19(17)24(30)27-22-12-13-23(21-11-7-10-20(21)22)35(32,33)28-18-14-15-29(16-18)25(31)34-26(2,3)4/h5-6,8-9,12-13,18,28H,7,10-11,14-16H2,1-4H3,(H,27,30)
InChIKeyUCNPMFRWTVMZQP-UHFFFAOYSA-N
XLogP4.02
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 167339839
tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656561
2-methyl-N-[4-[[1-(pyrrolidine-1-carboximidoyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide
CID 59656510
tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 167339900
ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate
CID 142919232
tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 71033142
N-[4-[[1-(2-aminoacetyl)piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10254576
N-[4-(cyclohexylmethylsulfamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-methylbenzamide
CID 59656336
N,N-dimethyl-2-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide
CID 90949290
tert-butyl 4-[(1R)-1-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 167340010
N-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 10255197
4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 59656534

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate (CID 59717999) is tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate is Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)C2)c2c1CCC2.
What is the InChIKey of tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is UCNPMFRWTVMZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-17-8-5-6-9-19(17)24(30)27-22-12-13-23(21-11-7-10-20(21)22)35(32,33)28-18-14-15-29(16-18)25(31)34-26(2,3)4/h5-6,8-9,12-13,18,28H,7,10-11,14-16H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 499.63 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59717999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).