[(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C41H59FN6O10S2 — CID 24987894

About [(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 24987894) has the molecular formula C41H59FN6O10S2 and a molecular weight of 879.09 g/mol. Its IUPAC name is [(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 24987894
• Molecular Formula: C41H59FN6O10S2
• Molecular Weight: 879.09 g/mol
• Exact Mass: 878.37
• IUPAC Name: [(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CC(=O)N[C@@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H59FN6O10S2/c1-7-27-20-41(27,38(52)45-60(56,57)29-16-17-29)44-36(50)33-18-28(58-39(53)47-21-26-14-11-15-32(42)31(26)23-47)22-48(33)37(51)30(25-12-9-8-10-13-25)19-35(49)43-34(40(2,3)4)24-46(5)59(6,54)55/h7,11,14-15,25,27-30,33-34H,1,8-10,12-13,16-24H2,2-6H3,(H,43,49)(H,44,50)(H,45,52)/t27-,28-,30-,33+,34+,41+/m1/s1
• InChIKey: RNNQRCBPIYBWIM-VBFJNMMKSA-N
• XLogP: 2.93
• TPSA: 208.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	879.09
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 24987894) is [(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CC(=O)N[C@@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is RNNQRCBPIYBWIM-VBFJNMMKSA-N. The full InChI is InChI=1S/C41H59FN6O10S2/c1-7-27-20-41(27,38(52)45-60(56,57)29-16-17-29)44-36(50)33-18-28(58-39(53)47-21-26-14-11-15-32(42)31(26)23-47)22-48(33)37(51)30(25-12-9-8-10-13-25)19-35(49)43-34(40(2,3)4)24-46(5)59(6,54)55/h7,11,14-15,25,27-30,33-34H,1,8-10,12-13,16-24H2,2-6H3,(H,43,49)(H,44,50)(H,45,52)/t27-,28-,30-,33+,34+,41+/m1/s1.

What are the key properties of [(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 879.09 g/mol, XLogP of 2.93, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2R)-2-cyclohexyl-4-[[(2R)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-4-oxobutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 24987894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).