tert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C31H43N5O9S — CID 10100889

IUPACtert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC=CC1CC1(NC(=O)C1C[C@@H](OC(=O)NCCc2ccccc2)CN1C(=O)C(C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C31H43N5O9S/c1-6-21-17-31(21,27(39)35-46(42,43)23-12-13-23)34-25(37)24-16-22(44-28(40)32-15-14-20-10-8-7-9-11-20)18-36(24)26(38)19(2)33-29(41)45-30(3,4)5/h6-11,19,21-24H,1,12-18H2,2-5H3,(H,32,40)(H,33,41)(H,34,37)(H,35,39)/t19?,21?,22-,24?,31?/m1/s1
InChIKeyTYNJXEURGQCAPU-PCFINKKSSA-N
MW661.78 g/mol
LogP1.51
Rot. Bonds12

About tert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 10100889) has the molecular formula C31H43N5O9S and a molecular weight of 661.78 g/mol. Its IUPAC name is tert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID10100889
Molecular FormulaC31H43N5O9S
Molecular Weight661.78 g/mol
Exact Mass661.28
IUPAC Nametert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC=CC1CC1(NC(=O)C1C[C@@H](OC(=O)NCCc2ccccc2)CN1C(=O)C(C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C31H43N5O9S/c1-6-21-17-31(21,27(39)35-46(42,43)23-12-13-23)34-25(37)24-16-22(44-28(40)32-15-14-20-10-8-7-9-11-20)18-36(24)26(38)19(2)33-29(41)45-30(3,4)5/h6-11,19,21-24H,1,12-18H2,2-5H3,(H,32,40)(H,33,41)(H,34,37)(H,35,39)/t19?,21?,22-,24?,31?/m1/s1
InChIKeyTYNJXEURGQCAPU-PCFINKKSSA-N
XLogP1.51
TPSA189.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.78
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(2R,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-phenylphenyl)carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 10395296
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate
CID 23571518
propan-2-yl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate
CID 15958647
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2,3-dichlorophenyl)carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23571525
[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] 2,3-dihydroindole-1-carboxylate
CID 58632080
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5-methylfuran-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 15958680
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58632078
ethyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]pyridine-3-carboxylate
CID 15958671
butyl 2-[[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate
CID 23571578
methyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]thiophene-3-carboxylate
CID 15958670
[(3R,5S)-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 57325394
[(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 N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 10100889) is tert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C=CC1CC1(NC(=O)C1C[C@@H](OC(=O)NCCc2ccccc2)CN1C(=O)C(C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is TYNJXEURGQCAPU-PCFINKKSSA-N. The full InChI is InChI=1S/C31H43N5O9S/c1-6-21-17-31(21,27(39)35-46(42,43)23-12-13-23)34-25(37)24-16-22(44-28(40)32-15-14-20-10-8-7-9-11-20)18-36(24)26(38)19(2)33-29(41)45-30(3,4)5/h6-11,19,21-24H,1,12-18H2,2-5H3,(H,32,40)(H,33,41)(H,34,37)(H,35,39)/t19?,21?,22-,24?,31?/m1/s1.
What are the key properties of tert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 661.78 g/mol, XLogP of 1.51, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10100889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).