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

C58H67N5O10S — CID 158288926

IUPACtert-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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CCc1ccc2ccccc2c1)C(=O)NS(=O)(=O)c1cccc2cc[nH]c12.CC(C)(C)OC(=O)N1C[C@H](CCc2ccc3ccccc3c2)[C@@H](C(=O)O)C1
InChIInChI=1S/C36H40N4O6S.C22H27NO4/c1-5-28-20-36(28,33(42)39-47(44,45)30-12-8-11-25-17-18-37-31(25)30)38-32(41)29-22-40(34(43)46-35(2,3)4)21-27(29)16-14-23-13-15-24-9-6-7-10-26(24)19-23;1-22(2,3)27-21(26)23-13-18(19(14-23)20(24)25)11-9-15-8-10-16-6-4-5-7-17(16)12-15/h5-13,15,17-19,27-29,37H,1,14,16,20-22H2,2-4H3,(H,38,41)(H,39,42);4-8,10,12,18-19H,9,11,13-14H2,1-3H3,(H,24,25)/t27-,28+,29-,36+;18-,19-/m00/s1
InChIKeyGLCUWLKKANLXFE-IBFMIMJNSA-N
MW1026.27 g/mol
LogP9.64
Rot. Bonds13

About 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

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 (PubChem CID 158288926) has the molecular formula C58H67N5O10S and a molecular weight of 1026.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158288926
Molecular FormulaC58H67N5O10S
Molecular Weight1026.27 g/mol
Exact Mass1025.46
IUPAC Nametert-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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CCc1ccc2ccccc2c1)C(=O)NS(=O)(=O)c1cccc2cc[nH]c12.CC(C)(C)OC(=O)N1C[C@H](CCc2ccc3ccccc3c2)[C@@H](C(=O)O)C1
InChIInChI=1S/C36H40N4O6S.C22H27NO4/c1-5-28-20-36(28,33(42)39-47(44,45)30-12-8-11-25-17-18-37-31(25)30)38-32(41)29-22-40(34(43)46-35(2,3)4)21-27(29)16-14-23-13-15-24-9-6-7-10-26(24)19-23;1-22(2,3)27-21(26)23-13-18(19(14-23)20(24)25)11-9-15-8-10-16-6-4-5-7-17(16)12-15/h5-13,15,17-19,27-29,37H,1,14,16,20-22H2,2-4H3,(H,38,41)(H,39,42);4-8,10,12,18-19H,9,11,13-14H2,1-3H3,(H,24,25)/t27-,28+,29-,36+;18-,19-/m00/s1
InChIKeyGLCUWLKKANLXFE-IBFMIMJNSA-N
XLogP9.64
TPSA204.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.27
LogP ≤ 59.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl (3R,4S)-3-[[2-ethenyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 66877093
tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59665622
tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 163559690
(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
(3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide
CID 24880738
2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid
CID 59493539
tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethyl)pyrrolidine-1-carboxylate
CID 57372228
tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate
CID 167461978
tert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate
CID 158419863
tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid
CID 158271653
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-3-carboxylic acid
CID 154575280
tert-butyl N-[(2S)-1-[(3S,4R)-3-[[(1R,2S)-1-(2,3-dihydro-1H-indol-7-ylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-fluorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89298410

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H]1C[C@]1(NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CCc1ccc2ccccc2c1)C(=O)NS(=O)(=O)c1cccc2cc[nH]c12.CC(C)(C)OC(=O)N1C[C@H](CCc2ccc3ccccc3c2)[C@@H](C(=O)O)C1.
What is the InChIKey of 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?
The InChIKey is GLCUWLKKANLXFE-IBFMIMJNSA-N. The full InChI is InChI=1S/C36H40N4O6S.C22H27NO4/c1-5-28-20-36(28,33(42)39-47(44,45)30-12-8-11-25-17-18-37-31(25)30)38-32(41)29-22-40(34(43)46-35(2,3)4)21-27(29)16-14-23-13-15-24-9-6-7-10-26(24)19-23;1-22(2,3)27-21(26)23-13-18(19(14-23)20(24)25)11-9-15-8-10-16-6-4-5-7-17(16)12-15/h5-13,15,17-19,27-29,37H,1,14,16,20-22H2,2-4H3,(H,38,41)(H,39,42);4-8,10,12,18-19H,9,11,13-14H2,1-3H3,(H,24,25)/t27-,28+,29-,36+;18-,19-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 1026.27 g/mol, XLogP of 9.64, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158288926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).