[(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

C42H67N7O6 — CID 163145920

About [(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

[(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163145920) has the molecular formula C42H67N7O6 and a molecular weight of 766.04 g/mol. Its IUPAC name is [(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 163145920
• Molecular Formula: C42H67N7O6
• Molecular Weight: 766.04 g/mol
• Exact Mass: 765.52
• IUPAC Name: [(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCN[C@H]1C=C2C=CCC[C@H]2C[C@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](N/C(N)=N/C)C1CCNC(NCNC)C1)C(=O)C1CCCCC1C2=O
• InChI: InChI=1S/C42H67N7O6/c1-5-46-34-23-28-12-7-6-11-27(28)22-32(34)35(15-10-20-50)54-39(53)42-38(52)31-14-9-8-13-30(31)37(51)41(42,55-42)18-16-26(2)21-33(49-40(43)45-4)29-17-19-47-36(24-29)48-25-44-3/h7,12,16,23,27,29-36,44,46-48,50H,5-6,8-11,13-15,17-22,24-25H2,1-4H3,(H3,43,45,49)/t27-,29?,30?,31?,32+,33+,34-,35-,36?,41-,42-/m0/s1
• InChIKey: KVUZIFXIXAUJSV-JZFHMRFSSA-N
• XLogP: 2.75
• TPSA: 191.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.04
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of [(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163145920) is [(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for [(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for [(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is CCN[C@H]1C=C2C=CCC[C@H]2C[C@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](N/C(N)=N/C)C1CCNC(NCNC)C1)C(=O)C1CCCCC1C2=O.

What is the InChIKey of [(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is KVUZIFXIXAUJSV-JZFHMRFSSA-N. The full InChI is InChI=1S/C42H67N7O6/c1-5-46-34-23-28-12-7-6-11-27(28)22-32(34)35(15-10-20-50)54-39(53)42-38(52)31-14-9-8-13-30(31)37(51)41(42,55-42)18-16-26(2)21-33(49-40(43)45-4)29-17-19-47-36(24-29)48-25-44-3/h7,12,16,23,27,29-36,44,46-48,50H,5-6,8-11,13-15,17-22,24-25H2,1-4H3,(H3,43,45,49)/t27-,29?,30?,31?,32+,33+,34-,35-,36?,41-,42-/m0/s1.

What are the key properties of [(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

[(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 766.04 g/mol, XLogP of 2.75, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163145920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).