[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C41H52N6O5 — CID 162791723

About [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162791723) has the molecular formula C41H52N6O5 and a molecular weight of 708.90 g/mol. Its IUPAC name is [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 162791723
• Molecular Formula: C41H52N6O5
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.40
• IUPAC Name: [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCNC1C=C2C=CCCC2CC1COC(=O)C12OC1(CC=C(C)CC(N/C(N)=N/C)c1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O
• InChI: InChI=1S/C41H52N6O5/c1-6-45-32-21-27-11-8-7-10-26(27)20-30(32)23-51-38(50)41-37(49)35-29(18-24(2)3)12-9-13-31(35)36(48)40(41,52-41)16-14-25(4)19-33(47-39(43)44-5)28-15-17-46-34(42)22-28/h8-9,11-15,17,21-22,24,26,30,32-33,45H,6-7,10,16,18-20,23H2,1-5H3,(H2,42,46)(H3,43,44,47)
• InChIKey: BTSNPPUWJGQZKY-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 174.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.90
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
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': '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 [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162791723) is [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCNC1C=C2C=CCCC2CC1COC(=O)C12OC1(CC=C(C)CC(N/C(N)=N/C)c1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O.

What is the InChIKey of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is BTSNPPUWJGQZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N6O5/c1-6-45-32-21-27-11-8-7-10-26(27)20-30(32)23-51-38(50)41-37(49)35-29(18-24(2)3)12-9-13-31(35)36(48)40(41,52-41)16-14-25(4)19-33(47-39(43)44-5)28-15-17-46-34(42)22-28/h8-9,11-15,17,21-22,24,26,30,32-33,45H,6-7,10,16,18-20,23H2,1-5H3,(H2,42,46)(H3,43,44,47).

What are the key properties of [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 708.90 g/mol, XLogP of 5.18, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[5-(2-amino-4-pyridinyl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162791723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).