[(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

C38H48FN5O7S — CID 70995438

IUPAC[(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
SMILESC/C=C\CCCCC[C@H](NCc1ccccc1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1
InChIInChI=1S/C38H48FN5O7S/c1-2-3-4-5-6-10-16-32(40-22-26-12-8-7-9-13-26)35(46)44-24-28(51-37(48)43-23-27-14-11-15-31(39)30(27)25-43)21-33(44)34(45)41-38(19-20-38)36(47)42-52(49,50)29-17-18-29/h2-3,7-9,11-15,28-29,32-33,40H,4-6,10,16-25H2,1H3,(H,41,45)(H,42,47)/b3-2-/t28-,32+,33+/m1/s1
InChIKeySTBUGTLYMNKNFZ-DSKJAURISA-N
MW737.90 g/mol
LogP4.19
Rot. Bonds16

About [(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

[(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 (PubChem CID 70995438) has the molecular formula C38H48FN5O7S and a molecular weight of 737.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70995438
Molecular FormulaC38H48FN5O7S
Molecular Weight737.90 g/mol
Exact Mass737.33
IUPAC Name[(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
SMILESC/C=C\CCCCC[C@H](NCc1ccccc1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1
InChIInChI=1S/C38H48FN5O7S/c1-2-3-4-5-6-10-16-32(40-22-26-12-8-7-9-13-26)35(46)44-24-28(51-37(48)43-23-27-14-11-15-31(39)30(27)25-43)21-33(44)34(45)41-38(19-20-38)36(47)42-52(49,50)29-17-18-29/h2-3,7-9,11-15,28-29,32-33,40H,4-6,10,16-25H2,1H3,(H,41,45)(H,42,47)/b3-2-/t28-,32+,33+/m1/s1
InChIKeySTBUGTLYMNKNFZ-DSKJAURISA-N
XLogP4.19
TPSA154.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.90
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(4-fluoroanilino)non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68795075
[(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
[(3R,5S)-1-[(Z,2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70831603
[(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 163875646
[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
[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[4-(prop-2-enoylamino)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143826711
[(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 89180130
[1-[3-[(2-chloro-2-phenylacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 74945483
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 74945486
[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-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[(3-iodo-2-phenylpropanoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 89391632

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C\CCCCC[C@H](NCc1ccccc1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1.
What is the InChIKey of [(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?
The InChIKey is STBUGTLYMNKNFZ-DSKJAURISA-N. The full InChI is InChI=1S/C38H48FN5O7S/c1-2-3-4-5-6-10-16-32(40-22-26-12-8-7-9-13-26)35(46)44-24-28(51-37(48)43-23-27-14-11-15-31(39)30(27)25-43)21-33(44)34(45)41-38(19-20-38)36(47)42-52(49,50)29-17-18-29/h2-3,7-9,11-15,28-29,32-33,40H,4-6,10,16-25H2,1H3,(H,41,45)(H,42,47)/b3-2-/t28-,32+,33+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 737.90 g/mol, XLogP of 4.19, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70995438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).