[(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

About [(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

[(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 (PubChem CID 70995428) has the molecular formula C39H50FN5O8S and a molecular weight of 767.92 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name	[(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
PubChem CID	70995428
Molecular Formula	C39H50FN5O8S
Molecular Weight	767.92 g/mol
Exact Mass	767.34
IUPAC Name	[(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
SMILES	C/C=C\CCCCC[C@H](NCc1cccc(OC)c1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1
InChI	InChI=1S/C39H50FN5O8S/c1-3-4-5-6-7-8-15-33(41-22-26-11-9-13-28(20-26)52-2)36(47)45-24-29(53-38(49)44-23-27-12-10-14-32(40)31(27)25-44)21-34(45)35(46)42-39(18-19-39)37(48)43-54(50,51)30-16-17-30/h3-4,9-14,20,29-30,33-34,41H,5-8,15-19,21-25H2,1-2H3,(H,42,46)(H,43,48)/b4-3-/t29-,33+,34+/m1/s1
InChIKey	XHJMCBHALRVCNC-PTUYJFNZSA-N
XLogP	4.20
TPSA	163.45 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	17
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.92
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C/C=C\CCCCC[C@H](NCc1cccc(OC)c1)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)-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?

The InChIKey is XHJMCBHALRVCNC-PTUYJFNZSA-N. The full InChI is InChI=1S/C39H50FN5O8S/c1-3-4-5-6-7-8-15-33(41-22-26-11-9-13-28(20-26)52-2)36(47)45-24-29(53-38(49)44-23-27-12-10-14-32(40)31(27)25-44)21-34(45)35(46)42-39(18-19-39)37(48)43-54(50,51)30-16-17-30/h3-4,9-14,20,29-30,33-34,41H,5-8,15-19,21-25H2,1-2H3,(H,42,46)(H,43,48)/b4-3-/t29-,33+,34+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 767.92 g/mol, XLogP of 4.20, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 70995428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).