[(3R,5S)-5-[(cyclopropylsulfonylamino)-(1-oxohexan-2-yl)carbamoyl]-1-[(2S)-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C37H52FN5O10S — CID 87554905

About [(3R,5S)-5-[(cyclopropylsulfonylamino)-(1-oxohexan-2-yl)carbamoyl]-1-[(2S)-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-[(cyclopropylsulfonylamino)-(1-oxohexan-2-yl)carbamoyl]-1-[(2S)-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 87554905) has the molecular formula C37H52FN5O10S and a molecular weight of 777.91 g/mol. Its IUPAC name is [(3R,5S)-5-[(cyclopropylsulfonylamino)-(1-oxohexan-2-yl)carbamoyl]-1-[(2S)-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[(cyclopropylsulfonylamino)-(1-oxohexan-2-yl)carbamoyl]-1-[(2S)-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 87554905
• Molecular Formula: C37H52FN5O10S
• Molecular Weight: 777.91 g/mol
• Exact Mass: 777.34
• IUPAC Name: [(3R,5S)-5-[(cyclopropylsulfonylamino)-(1-oxohexan-2-yl)carbamoyl]-1-[(2S)-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CCCCC(C=O)N(NS(=O)(=O)C1CC1)C(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CCC(=O)C=C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H52FN5O10S/c1-7-8-11-25(22-44)43(40-54(50,51)28-14-15-28)34(47)32-18-27(52-36(49)41-19-24-10-9-12-30(38)29(24)21-41)20-42(32)33(46)31(16-13-26(45)17-23(2)3)39-35(48)53-37(4,5)6/h9-10,12,17,22,25,27-28,31-32,40H,7-8,11,13-16,18-21H2,1-6H3,(H,39,48)/t25?,27-,31+,32+/m1/s1
• InChIKey: CXFUWFPIOLBMNH-WEKIBEIMSA-N
• XLogP: 4.04
• TPSA: 188.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	777.91
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[(cyclopropylsulfonylamino)-(1-oxohexan-2-yl)carbamoyl]-1-[(2S)-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[(cyclopropylsulfonylamino)-(1-oxohexan-2-yl)carbamoyl]-1-[(2S)-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 87554905) is [(3R,5S)-5-[(cyclopropylsulfonylamino)-(1-oxohexan-2-yl)carbamoyl]-1-[(2S)-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[(cyclopropylsulfonylamino)-(1-oxohexan-2-yl)carbamoyl]-1-[(2S)-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[(cyclopropylsulfonylamino)-(1-oxohexan-2-yl)carbamoyl]-1-[(2S)-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CCCCC(C=O)N(NS(=O)(=O)C1CC1)C(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CCC(=O)C=C(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of [(3R,5S)-5-[(cyclopropylsulfonylamino)-(1-oxohexan-2-yl)carbamoyl]-1-[(2S)-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is CXFUWFPIOLBMNH-WEKIBEIMSA-N. The full InChI is InChI=1S/C37H52FN5O10S/c1-7-8-11-25(22-44)43(40-54(50,51)28-14-15-28)34(47)32-18-27(52-36(49)41-19-24-10-9-12-30(38)29(24)21-41)20-42(32)33(46)31(16-13-26(45)17-23(2)3)39-35(48)53-37(4,5)6/h9-10,12,17,22,25,27-28,31-32,40H,7-8,11,13-16,18-21H2,1-6H3,(H,39,48)/t25?,27-,31+,32+/m1/s1.

What are the key properties of [(3R,5S)-5-[(cyclopropylsulfonylamino)-(1-oxohexan-2-yl)carbamoyl]-1-[(2S)-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-5-[(cyclopropylsulfonylamino)-(1-oxohexan-2-yl)carbamoyl]-1-[(2S)-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 777.91 g/mol, XLogP of 4.04, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[(cyclopropylsulfonylamino)-(1-oxohexan-2-yl)carbamoyl]-1-[(2S)-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 87554905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).