[5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C39H54FN3O10S — CID 159018443

IUPAC[5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCCCCC(CC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CCC(=O)C=C(C)C)CC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C39H54FN3O10S/c1-7-8-10-25(36(47)41-54(50,51)30-15-16-30)18-34(45)33-20-29(52-38(49)42-21-27-11-9-12-32(40)31(27)23-42)22-43(33)37(48)26(13-14-28(44)17-24(2)3)19-35(46)53-39(4,5)6/h9,11-12,17,25-26,29-30,33H,7-8,10,13-16,18-23H2,1-6H3,(H,41,47)/t25?,26-,29?,33?/m1/s1
InChIKeyJTJPLSOGROLDRH-MRUJBMPGSA-N
MW775.94 g/mol
LogP5.28
Rot. Bonds17

About [5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 159018443) has the molecular formula C39H54FN3O10S and a molecular weight of 775.94 g/mol. Its IUPAC name is [5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID159018443
Molecular FormulaC39H54FN3O10S
Molecular Weight775.94 g/mol
Exact Mass775.35
IUPAC Name[5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCCCCC(CC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CCC(=O)C=C(C)C)CC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C39H54FN3O10S/c1-7-8-10-25(36(47)41-54(50,51)30-15-16-30)18-34(45)33-20-29(52-38(49)42-21-27-11-9-12-32(40)31(27)23-42)22-43(33)37(48)26(13-14-28(44)17-24(2)3)19-35(46)53-39(4,5)6/h9,11-12,17,25-26,29-30,33H,7-8,10,13-16,18-23H2,1-6H3,(H,41,47)/t25?,26-,29?,33?/m1/s1
InChIKeyJTJPLSOGROLDRH-MRUJBMPGSA-N
XLogP5.28
TPSA173.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.94
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 159018443) is [5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CCCCC(CC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CCC(=O)C=C(C)C)CC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of [5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is JTJPLSOGROLDRH-MRUJBMPGSA-N. The full InChI is InChI=1S/C39H54FN3O10S/c1-7-8-10-25(36(47)41-54(50,51)30-15-16-30)18-34(45)33-20-29(52-38(49)42-21-27-11-9-12-32(40)31(27)23-42)22-43(33)37(48)26(13-14-28(44)17-24(2)3)19-35(46)53-39(4,5)6/h9,11-12,17,25-26,29-30,33H,7-8,10,13-16,18-23H2,1-6H3,(H,41,47)/t25?,26-,29?,33?/m1/s1.
What are the key properties of [5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 775.94 g/mol, XLogP of 5.28, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(cyclopropylsulfonylcarbamoyl)heptanoyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 159018443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).