tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate

C36H54FN5O8S — CID 123505992

IUPACtert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate
SMILESCC=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(OCN2CC3C=CC=C(F)C3C2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1
InChIInChI=1S/C36H54FN5O8S/c1-5-6-7-8-9-10-14-29(38-34(46)50-35(2,3)4)32(44)42-21-25(49-23-41-20-24-12-11-13-28(37)27(24)22-41)19-30(42)31(43)39-36(17-18-36)33(45)40-51(47,48)26-15-16-26/h5-6,11-13,24-27,29-30H,7-10,14-23H2,1-4H3,(H,38,46)(H,39,43)(H,40,45)
InChIKeyBMRPGYYNQZHSQK-UHFFFAOYSA-N
MW735.92 g/mol
LogP3.58
Rot. Bonds16

About tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate

tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate (PubChem CID 123505992) has the molecular formula C36H54FN5O8S and a molecular weight of 735.92 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate
PubChem CID123505992
Molecular FormulaC36H54FN5O8S
Molecular Weight735.92 g/mol
Exact Mass735.37
IUPAC Nametert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate
SMILESCC=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(OCN2CC3C=CC=C(F)C3C2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1
InChIInChI=1S/C36H54FN5O8S/c1-5-6-7-8-9-10-14-29(38-34(46)50-35(2,3)4)32(44)42-21-25(49-23-41-20-24-12-11-13-28(37)27(24)22-41)19-30(42)31(43)39-36(17-18-36)33(45)40-51(47,48)26-15-16-26/h5-6,11-13,24-27,29-30H,7-10,14-23H2,1-4H3,(H,38,46)(H,39,43)(H,40,45)
InChIKeyBMRPGYYNQZHSQK-UHFFFAOYSA-N
XLogP3.58
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.92
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,5S)-1-[(Z,2S)-2-(benzylamino)dec-8-enoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70995438
tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate
CID 71021763
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate
CID 71031827
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(Z,2S)-2-[(3-methoxyphenyl)methylamino]dec-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70995428
[(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
CID 70952735
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-3-methylidenecyclobutyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 130178886
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate
CID 91007944
[(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
[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 90906073
[5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 89097427
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68662564
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 74832786

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate (CID 123505992) is tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate is CC=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(OCN2CC3C=CC=C(F)C3C2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate?
The InChIKey is BMRPGYYNQZHSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54FN5O8S/c1-5-6-7-8-9-10-14-29(38-34(46)50-35(2,3)4)32(44)42-21-25(49-23-41-20-24-12-11-13-28(37)27(24)22-41)19-30(42)31(43)39-36(17-18-36)33(45)40-51(47,48)26-15-16-26/h5-6,11-13,24-27,29-30H,7-10,14-23H2,1-4H3,(H,38,46)(H,39,43)(H,40,45).
What are the key properties of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate?
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate has a molecular weight of 735.92 g/mol, XLogP of 3.58, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate is sourced from PubChem (CID 123505992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).