[(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

C36H61N3O6 — CID 163138832

About [(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

[(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163138832) has the molecular formula C36H61N3O6 and a molecular weight of 631.90 g/mol. Its IUPAC name is [(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: [(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 163138832
• Molecular Formula: C36H61N3O6
• Molecular Weight: 631.90 g/mol
• Exact Mass: 631.46
• IUPAC Name: [(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCCC[C@H](CNCC)COC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCC(CC(C)C)C1C2=O
• InChI: InChI=1S/C36H61N3O6/c1-6-8-10-26(20-38-7-2)22-44-34(43)36-33(42)31-27(17-23(3)4)11-9-12-29(31)32(41)35(36,45-36)19-28(21-40)24(5)13-14-25-15-16-39-30(37)18-25/h23,25-27,29-31,38-40H,6-22,37H2,1-5H3/t25?,26-,27?,29?,30?,31?,35+,36+/m1/s1
• InChIKey: NGYKPBBPWMRTLU-GMNVGNQDSA-N
• XLogP: 4.45
• TPSA: 143.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.90
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of [(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163138832) is [(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for [(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for [(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is CCCC[C@H](CNCC)COC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCC(CC(C)C)C1C2=O.

What is the InChIKey of [(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is NGYKPBBPWMRTLU-GMNVGNQDSA-N. The full InChI is InChI=1S/C36H61N3O6/c1-6-8-10-26(20-38-7-2)22-44-34(43)36-33(42)31-27(17-23(3)4)11-9-12-29(31)32(41)35(36,45-36)19-28(21-40)24(5)13-14-25-15-16-39-30(37)18-25/h23,25-27,29-31,38-40H,6-22,37H2,1-5H3/t25?,26-,27?,29?,30?,31?,35+,36+/m1/s1.

What are the key properties of [(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

[(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 631.90 g/mol, XLogP of 4.45, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163138832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).