methyl (1aS,7aR)-7a-[(5S)-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

C27H44N6O5 — CID 163153401

About methyl (1aS,7aR)-7a-[(5S)-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

methyl (1aS,7aR)-7a-[(5S)-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 163153401) has the molecular formula C27H44N6O5 and a molecular weight of 532.69 g/mol. Its IUPAC name is methyl (1aS,7aR)-7a-[(5S)-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: methyl (1aS,7aR)-7a-[(5S)-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: 163153401
• Molecular Formula: C27H44N6O5
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.34
• IUPAC Name: methyl (1aS,7aR)-7a-[(5S)-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: C/N=C(\N)N[C@@H](CC(C)=CC[C@@]12O[C@]1(C(=O)OC)C(=O)C1CCCCC1C2=O)C1CCNC(NCNC)C1
• InChI: InChI=1S/C27H44N6O5/c1-16(13-20(33-25(28)30-3)17-10-12-31-21(14-17)32-15-29-2)9-11-26-22(34)18-7-5-6-8-19(18)23(35)27(26,38-26)24(36)37-4/h9,17-21,29,31-32H,5-8,10-15H2,1-4H3,(H3,28,30,33)/t17?,18?,19?,20-,21?,26-,27-/m0/s1
• InChIKey: NCVAFRRAMKWYGG-TWFCWBNQSA-N
• XLogP: 0.35
• TPSA: 159.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 methyl (1aS,7aR)-7a-[(5S)-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 methyl (1aS,7aR)-7a-[(5S)-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 163153401) is methyl (1aS,7aR)-7a-[(5S)-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 methyl (1aS,7aR)-7a-[(5S)-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 methyl (1aS,7aR)-7a-[(5S)-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 C/N=C(\N)N[C@@H](CC(C)=CC[C@@]12O[C@]1(C(=O)OC)C(=O)C1CCCCC1C2=O)C1CCNC(NCNC)C1.

What is the InChIKey of methyl (1aS,7aR)-7a-[(5S)-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 NCVAFRRAMKWYGG-TWFCWBNQSA-N. The full InChI is InChI=1S/C27H44N6O5/c1-16(13-20(33-25(28)30-3)17-10-12-31-21(14-17)32-15-29-2)9-11-26-22(34)18-7-5-6-8-19(18)23(35)27(26,38-26)24(36)37-4/h9,17-21,29,31-32H,5-8,10-15H2,1-4H3,(H3,28,30,33)/t17?,18?,19?,20-,21?,26-,27-/m0/s1.

What are the key properties of methyl (1aS,7aR)-7a-[(5S)-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?

methyl (1aS,7aR)-7a-[(5S)-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 532.69 g/mol, XLogP of 0.35, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1aS,7aR)-7a-[(5S)-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 163153401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).