tert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C28H48N4O7S — CID 123658627

IUPACtert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC1CC1(NC(=O)C1N(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)CCC1(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C28H48N4O7S/c1-11-17-16-28(17,22(35)31-40(37,38)27(10)12-13-27)30-20(33)19-26(8,9)14-15-32(19)21(34)18(24(2,3)4)29-23(36)39-25(5,6)7/h17-19H,11-16H2,1-10H3,(H,29,36)(H,30,33)(H,31,35)
InChIKeyGQCYYIWXOIQEIP-UHFFFAOYSA-N
MW584.78 g/mol
LogP2.84
Rot. Bonds8

About tert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 123658627) has the molecular formula C28H48N4O7S and a molecular weight of 584.78 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID123658627
Molecular FormulaC28H48N4O7S
Molecular Weight584.78 g/mol
Exact Mass584.32
IUPAC Nametert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC1CC1(NC(=O)C1N(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)CCC1(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C28H48N4O7S/c1-11-17-16-28(17,22(35)31-40(37,38)27(10)12-13-27)30-20(33)19-26(8,9)14-15-32(19)21(34)18(24(2,3)4)29-23(36)39-25(5,6)7/h17-19H,11-16H2,1-10H3,(H,29,36)(H,30,33)(H,31,35)
InChIKeyGQCYYIWXOIQEIP-UHFFFAOYSA-N
XLogP2.84
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.78
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123521416
tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2R)-2-ethyl-1-[(1-pent-4-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 66806515
(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 67299470
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129082557
tert-butyl N-[(2S)-1-[(2'S,3R)-2'-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 127033624
(6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 167481926
(2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 170165765
cyclopentyl N-[1-[2-[[1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 76605025
tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25213237
tert-butyl N-[(2S)-1-[(2S)-2-[[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]-3,4,4-trimethylpiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163941679
tert-butyl N-[(1R,2S)-1-acetyl-2-ethylcyclopropyl]carbamate
CID 59044921
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123511979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 123658627) is tert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC1CC1(NC(=O)C1N(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)CCC1(C)C)C(=O)NS(=O)(=O)C1(C)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GQCYYIWXOIQEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N4O7S/c1-11-17-16-28(17,22(35)31-40(37,38)27(10)12-13-27)30-20(33)19-26(8,9)14-15-32(19)21(34)18(24(2,3)4)29-23(36)39-25(5,6)7/h17-19H,11-16H2,1-10H3,(H,29,36)(H,30,33)(H,31,35).
What are the key properties of tert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 584.78 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3,3-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123658627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).