tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate

C25H40N4O7S — CID 89192668

IUPACtert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate
SMILESC=CC1CC1(NC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C25H40N4O7S/c1-8-15-14-25(15,21(32)28-37(34,35)16-11-12-16)27-22(33)29-13-9-10-17(29)19(30)26-18(23(2,3)4)20(31)36-24(5,6)7/h8,15-18H,1,9-14H2,2-7H3,(H,26,30)(H,27,33)(H,28,32)/t15?,17-,18+,25?/m0/s1
InChIKeyGMMPKBZDNPLATB-ZRUWOJDWSA-N
MW540.68 g/mol
LogP1.59
Rot. Bonds8

About tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate

tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate (PubChem CID 89192668) has the molecular formula C25H40N4O7S and a molecular weight of 540.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate
PubChem CID89192668
Molecular FormulaC25H40N4O7S
Molecular Weight540.68 g/mol
Exact Mass540.26
IUPAC Nametert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate
SMILESC=CC1CC1(NC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C25H40N4O7S/c1-8-15-14-25(15,21(32)28-37(34,35)16-11-12-16)27-22(33)29-13-9-10-17(29)19(30)26-18(23(2,3)4)20(31)36-24(5,6)7/h8,15-18H,1,9-14H2,2-7H3,(H,26,30)(H,27,33)(H,28,32)/t15?,17-,18+,25?/m0/s1
InChIKeyGMMPKBZDNPLATB-ZRUWOJDWSA-N
XLogP1.59
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123511979
tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate
CID 123710524
tert-butyl N-[1-[4-(carbamothioylamino)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595584
tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 91028099
1-[[(2R)-2-[[(2S)-3,3-dimethyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 89192654
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 90206788
[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride
CID 157336731
N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide
CID 90735769
tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163787397
1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 23571456
cyclopentyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
CID 91604607
[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] (2,5-dioxopyrrolidin-1-yl) carbonate
CID 58632069

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate (CID 89192668) is tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate is C=CC1CC1(NC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate?
The InChIKey is GMMPKBZDNPLATB-ZRUWOJDWSA-N. The full InChI is InChI=1S/C25H40N4O7S/c1-8-15-14-25(15,21(32)28-37(34,35)16-11-12-16)27-22(33)29-13-9-10-17(29)19(30)26-18(23(2,3)4)20(31)36-24(5,6)7/h8,15-18H,1,9-14H2,2-7H3,(H,26,30)(H,27,33)(H,28,32)/t15?,17-,18+,25?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate?
tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate has a molecular weight of 540.68 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 89192668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).