hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C30H39N5O5 — CID 163136796

About hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163136796) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 163136796
• Molecular Formula: C30H39N5O5
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.30
• IUPAC Name: hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCCCCCOC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](N/C(N)=N/C)C1=CCNC(N)=C1)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C30H39N5O5/c1-4-5-6-9-16-39-27(38)30-26(37)22-11-8-7-10-21(22)25(36)29(30,40-30)14-12-19(2)17-23(35-28(32)33-3)20-13-15-34-24(31)18-20/h7-8,10-13,18,23,34H,4-6,9,14-17,31H2,1-3H3,(H3,32,33,35)/b19-12+/t23-,29+,30+/m1/s1
• InChIKey: IGBCJMVSPJZHAM-OAIIQPQTSA-N
• XLogP: 2.66
• TPSA: 161.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 163136796) is hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCCCCCOC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@@H](N/C(N)=N/C)C1=CCNC(N)=C1)C(=O)c1ccccc1C2=O.

What is the InChIKey of hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is IGBCJMVSPJZHAM-OAIIQPQTSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-4-5-6-9-16-39-27(38)30-26(37)22-11-8-7-10-21(22)25(36)29(30,40-30)14-12-19(2)17-23(35-28(32)33-3)20-13-15-34-24(31)18-20/h7-8,10-13,18,23,34H,4-6,9,14-17,31H2,1-3H3,(H3,32,33,35)/b19-12+/t23-,29+,30+/m1/s1.

What are the key properties of hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 549.67 g/mol, XLogP of 2.66, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163136796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).