[(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C40H51N3O6 — CID 162793711

About [(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

[(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162793711) has the molecular formula C40H51N3O6 and a molecular weight of 669.86 g/mol. Its IUPAC name is [(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 162793711
• Molecular Formula: C40H51N3O6
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.38
• IUPAC Name: [(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCN[C@H]1C[C@H]2C=CCC[C@H]2C[C@@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O
• InChI: InChI=1S/C40H51N3O6/c1-5-42-33-20-28-10-7-6-9-27(28)19-30(33)23-48-38(47)40-37(46)35-29(17-24(2)3)11-8-12-32(35)36(45)39(40,49-40)21-31(22-44)25(4)13-14-26-15-16-43-34(41)18-26/h7-8,10-12,15-16,18,24,27-28,30,33,42,44H,5-6,9,13-14,17,19-23H2,1-4H3,(H2,41,43)/b31-25-/t27-,28+,30+,33-,39-,40-/m0/s1
• InChIKey: SDFYSYXFAQETSX-UBJNBFJTSA-N
• XLogP: 5.59
• TPSA: 144.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.86
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'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 [(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of [(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162793711) is [(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for [(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for [(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCN[C@H]1C[C@H]2C=CCC[C@H]2C[C@@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O.

What is the InChIKey of [(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is SDFYSYXFAQETSX-UBJNBFJTSA-N. The full InChI is InChI=1S/C40H51N3O6/c1-5-42-33-20-28-10-7-6-9-27(28)19-30(33)23-48-38(47)40-37(46)35-29(17-24(2)3)11-8-12-32(35)36(45)39(40,49-40)21-31(22-44)25(4)13-14-26-15-16-43-34(41)18-26/h7-8,10-12,15-16,18,24,27-28,30,33,42,44H,5-6,9,13-14,17,19-23H2,1-4H3,(H2,41,43)/b31-25-/t27-,28+,30+,33-,39-,40-/m0/s1.

What are the key properties of [(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

[(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 669.86 g/mol, XLogP of 5.59, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162793711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).