[(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

About [(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

[(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 (PubChem CID 90906073) has the molecular formula C38H50FN5O10S and a molecular weight of 787.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name	[(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
PubChem CID	90906073
Molecular Formula	C38H50FN5O10S
Molecular Weight	787.91 g/mol
Exact Mass	787.33
IUPAC Name	[(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
SMILES	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CCC(=O)C=CC(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C38H50FN5O10S/c1-7-24-18-38(24,34(48)42-55(51,52)27-14-15-27)41-32(46)31-17-26(53-36(50)43-19-23-9-8-10-29(39)28(23)21-43)20-44(31)33(47)30(40-35(49)54-37(4,5)6)16-13-25(45)12-11-22(2)3/h7-12,22,24,26-27,30-31H,1,13-21H2,2-6H3,(H,40,49)(H,41,46)(H,42,48)/t24-,26?,30+,31+,38-/m1/s1
InChIKey	FHHHRGMDCINXDW-JAMOBNKZSA-N
XLogP	3.37
TPSA	197.59 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	14
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	787.91
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CCC(=O)C=CC(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(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?

The InChIKey is FHHHRGMDCINXDW-JAMOBNKZSA-N. The full InChI is InChI=1S/C38H50FN5O10S/c1-7-24-18-38(24,34(48)42-55(51,52)27-14-15-27)41-32(46)31-17-26(53-36(50)43-19-23-9-8-10-29(39)28(23)21-43)20-44(31)33(47)30(40-35(49)54-37(4,5)6)16-13-25(45)12-11-22(2)3/h7-12,22,24,26-27,30-31H,1,13-21H2,2-6H3,(H,40,49)(H,41,46)(H,42,48)/t24-,26?,30+,31+,38-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 787.91 g/mol, XLogP of 3.37, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 90906073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).