[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate

C44H56N8O11S — CID 53339594

About [(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate

[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate (PubChem CID 53339594) has the molecular formula C44H56N8O11S and a molecular weight of 905.04 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate
• PubChem CID: 53339594
• Molecular Formula: C44H56N8O11S
• Molecular Weight: 905.04 g/mol
• Exact Mass: 904.38
• IUPAC Name: [(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate
• SMILES: C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccc4c(c3C2)OCCO4)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H56N8O11S/c1-5-27-20-44(27,41(57)50-64(59,60)29-12-13-29)49-38(54)32-19-28(63-42(58)51-22-26-11-14-33-35(30(26)24-51)62-18-17-61-33)23-52(32)40(56)36(43(2,3)4)48-39(55)34(25-9-7-6-8-10-25)47-37(53)31-21-45-15-16-46-31/h5,11,14-16,21,25,27-29,32,34,36H,1,6-10,12-13,17-20,22-24H2,2-4H3,(H,47,53)(H,48,55)(H,49,54)(H,50,57)/t27-,28+,32-,34-,36+,44-/m0/s1
• InChIKey: KLXGWZPBXZAPKD-PBHXIQSESA-N
• XLogP: 2.25
• TPSA: 244.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.04
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate (CID 53339594) is [(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate is C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccc4c(c3C2)OCCO4)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate?

The InChIKey is KLXGWZPBXZAPKD-PBHXIQSESA-N. The full InChI is InChI=1S/C44H56N8O11S/c1-5-27-20-44(27,41(57)50-64(59,60)29-12-13-29)49-38(54)32-19-28(63-42(58)51-22-26-11-14-33-35(30(26)24-51)62-18-17-61-33)23-52(32)40(56)36(43(2,3)4)48-39(55)34(25-9-7-6-8-10-25)47-37(53)31-21-45-15-16-46-31/h5,11,14-16,21,25,27-29,32,34,36H,1,6-10,12-13,17-20,22-24H2,2-4H3,(H,47,53)(H,48,55)(H,49,54)(H,50,57)/t27-,28+,32-,34-,36+,44-/m0/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate?

[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate has a molecular weight of 905.04 g/mol, XLogP of 2.25, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate is sourced from PubChem (CID 53339594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).