tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C26H41N3O8S — CID 90206788

IUPACtert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C26H41N3O8S/c1-8-15-13-26(15,23(34)28-38(35,36)17-9-10-17)27-21(32)19-11-16(30)14-29(19)22(33)18(24(2,3)4)12-20(31)37-25(5,6)7/h8,15-19,30H,1,9-14H2,2-7H3,(H,27,32)(H,28,34)/t15-,16-,18-,19+,26-/m1/s1
InChIKeyUWJJHGHRXIFHKD-HGTJWSBDSA-N
MW555.69 g/mol
LogP1.01
Rot. Bonds9

About tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 90206788) has the molecular formula C26H41N3O8S and a molecular weight of 555.69 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
PubChem CID90206788
Molecular FormulaC26H41N3O8S
Molecular Weight555.69 g/mol
Exact Mass555.26
IUPAC Nametert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C26H41N3O8S/c1-8-15-13-26(15,23(34)28-38(35,36)17-9-10-17)27-21(32)19-11-16(30)14-29(19)22(33)18(24(2,3)4)12-20(31)37-25(5,6)7/h8,15-19,30H,1,9-14H2,2-7H3,(H,27,32)(H,28,34)/t15-,16-,18-,19+,26-/m1/s1
InChIKeyUWJJHGHRXIFHKD-HGTJWSBDSA-N
XLogP1.01
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.69
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate with MolForge

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Related Compounds

cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 157148782
1-(2-amino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 23571456
(2S,4R)-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 58593769
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 (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 158908189
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 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]acetate
CID 25166677
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58558947
[(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
tert-butyl (3S)-3-[(2S,4R)-4-[[9-chloro-2-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-8-methoxy-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 158499507
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate
CID 59450707
methyl 1-[3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 123425721

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The IUPAC name of tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 90206788) is tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The canonical SMILES for tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The InChIKey is UWJJHGHRXIFHKD-HGTJWSBDSA-N. The full InChI is InChI=1S/C26H41N3O8S/c1-8-15-13-26(15,23(34)28-38(35,36)17-9-10-17)27-21(32)19-11-16(30)14-29(19)22(33)18(24(2,3)4)12-20(31)37-25(5,6)7/h8,15-19,30H,1,9-14H2,2-7H3,(H,27,32)(H,28,34)/t15-,16-,18-,19+,26-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 555.69 g/mol, XLogP of 1.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 90206788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).