[(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

C30H36FN5O8S — CID 143826711

IUPAC[(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
SMILESC=CC(=O)NCCCC(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)CC1C=C
InChIInChI=1S/C30H36FN5O8S/c1-3-19-14-30(19,28(40)34-45(42,43)21-10-11-21)33-27(39)24-13-20(16-36(24)26(38)9-6-12-32-25(37)4-2)44-29(41)35-15-18-7-5-8-23(31)22(18)17-35/h3-5,7-8,19-21,24H,1-2,6,9-17H2,(H,32,37)(H,33,39)(H,34,40)/t19?,20-,24+,30-/m1/s1
InChIKeyXHDFUNJHZNKNPJ-OXBLXHCUSA-N
MW645.71 g/mol
LogP1.00
Rot. Bonds12

About [(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

[(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 (PubChem CID 143826711) has the molecular formula C30H36FN5O8S and a molecular weight of 645.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID143826711
Molecular FormulaC30H36FN5O8S
Molecular Weight645.71 g/mol
Exact Mass645.23
IUPAC Name[(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
SMILESC=CC(=O)NCCCC(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)CC1C=C
InChIInChI=1S/C30H36FN5O8S/c1-3-19-14-30(19,28(40)34-45(42,43)21-10-11-21)33-27(39)24-13-20(16-36(24)26(38)9-6-12-32-25(37)4-2)44-29(41)35-15-18-7-5-8-23(31)22(18)17-35/h3-5,7-8,19-21,24H,1-2,6,9-17H2,(H,32,37)(H,33,39)(H,34,40)/t19?,20-,24+,30-/m1/s1
InChIKeyXHDFUNJHZNKNPJ-OXBLXHCUSA-N
XLogP1.00
TPSA171.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.71
LogP ≤ 51.00
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[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-[[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,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-oxooxolane-2-carbonyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70666176
[(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-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25114752
[(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)-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,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 163990544
[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)-1-[2-[(2-acetyloxybenzoyl)amino]acetyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2R)-3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2R)-2-(prop-2-enoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 161463249
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC(=O)NCCCC(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)CC1C=C.
What is the InChIKey of [(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?
The InChIKey is XHDFUNJHZNKNPJ-OXBLXHCUSA-N. The full InChI is InChI=1S/C30H36FN5O8S/c1-3-19-14-30(19,28(40)34-45(42,43)21-10-11-21)33-27(39)24-13-20(16-36(24)26(38)9-6-12-32-25(37)4-2)44-29(41)35-15-18-7-5-8-23(31)22(18)17-35/h3-5,7-8,19-21,24H,1-2,6,9-17H2,(H,32,37)(H,33,39)(H,34,40)/t19?,20-,24+,30-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 645.71 g/mol, XLogP of 1.00, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 143826711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).