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

C36H46FN5O7S — CID 89298410

IUPACtert-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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC[C@H]1c1ccc(F)cc1)C(=O)NS(=O)(=O)c1cccc2c1NCC2
InChIInChI=1S/C36H46FN5O7S/c1-7-24-19-36(24,33(45)41-50(47,48)28-10-8-9-23-15-17-38-30(23)28)40-31(43)27-20-42(18-16-26(27)22-11-13-25(37)14-12-22)32(44)29(21(2)3)39-34(46)49-35(4,5)6/h7-14,21,24,26-27,29,38H,1,15-20H2,2-6H3,(H,39,46)(H,40,43)(H,41,45)/t24-,26+,27-,29+,36-/m1/s1
InChIKeyQDSDYKUXBAOLFN-VTRQFWEASA-N
MW711.86 g/mol
LogP3.84
Rot. Bonds10

About 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

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 (PubChem CID 89298410) has the molecular formula C36H46FN5O7S and a molecular weight of 711.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID89298410
Molecular FormulaC36H46FN5O7S
Molecular Weight711.86 g/mol
Exact Mass711.31
IUPAC Nametert-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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC[C@H]1c1ccc(F)cc1)C(=O)NS(=O)(=O)c1cccc2c1NCC2
InChIInChI=1S/C36H46FN5O7S/c1-7-24-19-36(24,33(45)41-50(47,48)28-10-8-9-23-15-17-38-30(23)28)40-31(43)27-20-42(18-16-26(27)22-11-13-25(37)14-12-22)32(44)29(21(2)3)39-34(46)49-35(4,5)6/h7-14,21,24,26-27,29,38H,1,15-20H2,2-6H3,(H,39,46)(H,40,43)(H,41,45)/t24-,26+,27-,29+,36-/m1/s1
InChIKeyQDSDYKUXBAOLFN-VTRQFWEASA-N
XLogP3.84
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.86
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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 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
tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143195944
[(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] 2,3-dihydroindole-1-carboxylate
CID 58632080
tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59665622
cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59974154
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluoro-2-methoxyphenyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 11978482
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 89391573
[5-[[1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 23571476
(3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 59441080
[(3R)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 89097426

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC[C@H]1c1ccc(F)cc1)C(=O)NS(=O)(=O)c1cccc2c1NCC2.
What is the InChIKey of 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?
The InChIKey is QDSDYKUXBAOLFN-VTRQFWEASA-N. The full InChI is InChI=1S/C36H46FN5O7S/c1-7-24-19-36(24,33(45)41-50(47,48)28-10-8-9-23-15-17-38-30(23)28)40-31(43)27-20-42(18-16-26(27)22-11-13-25(37)14-12-22)32(44)29(21(2)3)39-34(46)49-35(4,5)6/h7-14,21,24,26-27,29,38H,1,15-20H2,2-6H3,(H,39,46)(H,40,43)(H,41,45)/t24-,26+,27-,29+,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 711.86 g/mol, XLogP of 3.84, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89298410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).