[(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate

C45H59N7O10 — CID 58364381

About [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate

[(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate (PubChem CID 58364381) has the molecular formula C45H59N7O10 and a molecular weight of 858.01 g/mol. Its IUPAC name is [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate
• PubChem CID: 58364381
• Molecular Formula: C45H59N7O10
• Molecular Weight: 858.01 g/mol
• Exact Mass: 857.43
• IUPAC Name: [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate
• SMILES: CCC[C@H](NC(=O)C1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCCO4)CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C45H59N7O10/c1-5-9-32(39(54)42(57)48-29-12-13-29)49-41(56)34-20-30(62-44(59)51-23-27-18-36-37(19-28(27)24-51)61-17-16-60-36)25-52(34)43(58)31(45(2,3)4)21-35(53)38(26-10-7-6-8-11-26)50-40(55)33-22-46-14-15-47-33/h14-15,18-19,22,26,29-32,34,38H,5-13,16-17,20-21,23-25H2,1-4H3,(H,48,57)(H,49,56)(H,50,55)/t30-,31-,32+,34?,38+/m1/s1
• InChIKey: QYTUWGFHEDLEGM-SOGNOCQLSA-N
• XLogP: 3.80
• TPSA: 215.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.01
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate?

The IUPAC name of [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate (CID 58364381) is [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate.

What is the SMILES notation for [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate?

The canonical SMILES for [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate is CCC[C@H](NC(=O)C1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCCO4)CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate?

The InChIKey is QYTUWGFHEDLEGM-SOGNOCQLSA-N. The full InChI is InChI=1S/C45H59N7O10/c1-5-9-32(39(54)42(57)48-29-12-13-29)49-41(56)34-20-30(62-44(59)51-23-27-18-36-37(19-28(27)24-51)61-17-16-60-36)25-52(34)43(58)31(45(2,3)4)21-35(53)38(26-10-7-6-8-11-26)50-40(55)33-22-46-14-15-47-33/h14-15,18-19,22,26,29-32,34,38H,5-13,16-17,20-21,23-25H2,1-4H3,(H,48,57)(H,49,56)(H,50,55)/t30-,31-,32+,34?,38+/m1/s1.

What are the key properties of [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate?

[(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate has a molecular weight of 858.01 g/mol, XLogP of 3.80, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate is sourced from PubChem (CID 58364381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).