tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate

C35H38ClN3O7S — CID 59665622

IUPACtert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C35H38ClN3O7S/c1-5-25-19-35(25,32(41)38-47(43,44)28-13-9-12-27(18-28)45-22-23-10-7-6-8-11-23)37-31(40)30-21-39(33(42)46-34(2,3)4)20-29(30)24-14-16-26(36)17-15-24/h5-18,25,29-30H,1,19-22H2,2-4H3,(H,37,40)(H,38,41)/t25-,29-,30+,35-/m1/s1
InChIKeyXAYJKSINHSTRCG-FBNZZFIXSA-N
MW680.22 g/mol
LogP5.44
Rot. Bonds10

About tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59665622) has the molecular formula C35H38ClN3O7S and a molecular weight of 680.22 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID59665622
Molecular FormulaC35H38ClN3O7S
Molecular Weight680.22 g/mol
Exact Mass679.21
IUPAC Nametert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C35H38ClN3O7S/c1-5-25-19-35(25,32(41)38-47(43,44)28-13-9-12-27(18-28)45-22-23-10-7-6-8-11-23)37-31(40)30-21-39(33(42)46-34(2,3)4)20-29(30)24-14-16-26(36)17-15-24/h5-18,25,29-30H,1,19-22H2,2-4H3,(H,37,40)(H,38,41)/t25-,29-,30+,35-/m1/s1
InChIKeyXAYJKSINHSTRCG-FBNZZFIXSA-N
XLogP5.44
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.22
LogP ≤ 55.44
H-Bond Donors ≤ 52
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-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 163559690
tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59665629
(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 59665697
(3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 59665827
tert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 66877093
cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide
CID 59009647
tert-butyl (3R,4R)-3-[[(1R,2S)-2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(2-naphthalen-2-ylethyl)pyrrolidine-1-carboxylate;(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-naphthalen-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 158288926
(3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide
CID 24880738
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59551135
(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (CID 59665622) is tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XAYJKSINHSTRCG-FBNZZFIXSA-N. The full InChI is InChI=1S/C35H38ClN3O7S/c1-5-25-19-35(25,32(41)38-47(43,44)28-13-9-12-27(18-28)45-22-23-10-7-6-8-11-23)37-31(40)30-21-39(33(42)46-34(2,3)4)20-29(30)24-14-16-26(36)17-15-24/h5-18,25,29-30H,1,19-22H2,2-4H3,(H,37,40)(H,38,41)/t25-,29-,30+,35-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 680.22 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59665622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).