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

C40H62N6O6 — CID 163172968

About [(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-5-(2-aminopiperidin-4-yl)-3-methyl-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)-5-(2-aminopiperidin-4-yl)-3-methyl-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 163172968) has the molecular formula C40H62N6O6 and a molecular weight of 722.97 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)-5-(2-aminopiperidin-4-yl)-3-methyl-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)-5-(2-aminopiperidin-4-yl)-3-methyl-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: 163172968
• Molecular Formula: C40H62N6O6
• Molecular Weight: 722.97 g/mol
• Exact Mass: 722.47
• IUPAC Name: [(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-5-(2-aminopiperidin-4-yl)-3-methyl-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(N)C1)C(=O)C1CCCCC1C2=O
• InChI: InChI=1S/C40H62N6O6/c1-4-44-32-22-26-11-6-5-10-25(26)21-30(32)33(14-9-19-47)51-37(50)40-36(49)29-13-8-7-12-28(29)35(48)39(40,52-40)17-15-24(2)20-31(46-38(42)43-3)27-16-18-45-34(41)23-27/h6,11,15,22,25,27-34,44-45,47H,4-5,7-10,12-14,16-21,23,41H2,1-3H3,(H3,42,43,46)/t25-,27?,28?,29?,30+,31+,32-,33-,34?,39-,40-/m0/s1
• InChIKey: MJVHFWLIMPQIHD-FNYQAFNYSA-N
• XLogP: 2.94
• TPSA: 193.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.97
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-5-(2-aminopiperidin-4-yl)-3-methyl-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)-5-(2-aminopiperidin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163172968) is [(1S)-1-[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-5-(2-aminopiperidin-4-yl)-3-methyl-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)-5-(2-aminopiperidin-4-yl)-3-methyl-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)-5-(2-aminopiperidin-4-yl)-3-methyl-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(N)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)-5-(2-aminopiperidin-4-yl)-3-methyl-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 MJVHFWLIMPQIHD-FNYQAFNYSA-N. The full InChI is InChI=1S/C40H62N6O6/c1-4-44-32-22-26-11-6-5-10-25(26)21-30(32)33(14-9-19-47)51-37(50)40-36(49)29-13-8-7-12-28(29)35(48)39(40,52-40)17-15-24(2)20-31(46-38(42)43-3)27-16-18-45-34(41)23-27/h6,11,15,22,25,27-34,44-45,47H,4-5,7-10,12-14,16-21,23,41H2,1-3H3,(H3,42,43,46)/t25-,27?,28?,29?,30+,31+,32-,33-,34?,39-,40-/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)-5-(2-aminopiperidin-4-yl)-3-methyl-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)-5-(2-aminopiperidin-4-yl)-3-methyl-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 722.97 g/mol, XLogP of 2.94, 14 rotatable bonds, 6 hydrogen bond donors, and 10 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)-5-(2-aminopiperidin-4-yl)-3-methyl-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 163172968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).