[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

About [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

[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 (PubChem CID 74832786) has the molecular formula C34H43FN6O10S and a molecular weight of 746.81 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name	[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
PubChem CID	74832786
Molecular Formula	C34H43FN6O10S
Molecular Weight	746.81 g/mol
Exact Mass	746.27
IUPAC Name	[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
SMILES	C=CC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C
InChI	InChI=1S/C34H43FN6O10S/c1-6-20-14-34(20,30(45)39-52(48,49)22-11-12-22)38-28(43)26-13-21(50-32(47)40-16-19-9-8-10-24(35)23(19)18-40)17-41(26)29(44)25(15-36-27(42)7-2)37-31(46)51-33(3,4)5/h6-10,20-22,25-26H,1-2,11-18H2,3-5H3,(H,36,42)(H,37,46)(H,38,43)(H,39,45)
InChIKey	LZRQONUKIYAGAE-UHFFFAOYSA-N
XLogP	1.11
TPSA	209.62 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.81
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	4
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 [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is C=CC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C.

What is the InChIKey of [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?

The InChIKey is LZRQONUKIYAGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN6O10S/c1-6-20-14-34(20,30(45)39-52(48,49)22-11-12-22)38-28(43)26-13-21(50-32(47)40-16-19-9-8-10-24(35)23(19)18-40)17-41(26)29(44)25(15-36-27(42)7-2)37-31(46)51-33(3,4)5/h6-10,20-22,25-26H,1-2,11-18H2,3-5H3,(H,36,42)(H,37,46)(H,38,43)(H,39,45).

What are the key properties of [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?

[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 has a molecular weight of 746.81 g/mol, XLogP of 1.11, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 74832786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).