1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide

C20H32N4O6S — CID 23571456

IUPAC1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC=CC1CC1(NC(=O)C1CC(O)CN1C(=O)C(N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C20H32N4O6S/c1-5-11-9-20(11,18(28)23-31(29,30)13-6-7-13)22-16(26)14-8-12(25)10-24(14)17(27)15(21)19(2,3)4/h5,11-15,25H,1,6-10,21H2,2-4H3,(H,22,26)(H,23,28)
InChIKeyMUBJCJGBWZCVIF-UHFFFAOYSA-N
MW456.57 g/mol
LogP-1.01
Rot. Bonds7

About 1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide

1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 23571456) has the molecular formula C20H32N4O6S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID23571456
Molecular FormulaC20H32N4O6S
Molecular Weight456.57 g/mol
Exact Mass456.20
IUPAC Name1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC=CC1CC1(NC(=O)C1CC(O)CN1C(=O)C(N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C20H32N4O6S/c1-5-11-9-20(11,18(28)23-31(29,30)13-6-7-13)22-16(26)14-8-12(25)10-24(14)17(27)15(21)19(2,3)4/h5,11-15,25H,1,6-10,21H2,2-4H3,(H,22,26)(H,23,28)
InChIKeyMUBJCJGBWZCVIF-UHFFFAOYSA-N
XLogP-1.01
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 90206788
(2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 58593769
cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 157148782
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-[1-[4-(carbamothioylamino)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595584
(4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide
CID 58593997
[(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
N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 23595529
methyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89139230
(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-[(3R)-3,5-dimethylnon-8-enoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 122626395
[(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
methyl N-[1-[4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595436

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide (CID 23571456) is 1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide is C=CC1CC1(NC(=O)C1CC(O)CN1C(=O)C(N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is MUBJCJGBWZCVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O6S/c1-5-11-9-20(11,18(28)23-31(29,30)13-6-7-13)22-16(26)14-8-12(25)10-24(14)17(27)15(21)19(2,3)4/h5,11-15,25H,1,6-10,21H2,2-4H3,(H,22,26)(H,23,28).
What are the key properties of 1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide?
1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 456.57 g/mol, XLogP of -1.01, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 23571456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).