[(1R,2R,5S)-5-ethyl-2-(ethylamino)cyclohexyl]methyl (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

C35H58N6O5 — CID 163163113

About [(1R,2R,5S)-5-ethyl-2-(ethylamino)cyclohexyl]methyl (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

[(1R,2R,5S)-5-ethyl-2-(ethylamino)cyclohexyl]methyl (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 163163113) has the molecular formula C35H58N6O5 and a molecular weight of 642.89 g/mol. Its IUPAC name is [(1R,2R,5S)-5-ethyl-2-(ethylamino)cyclohexyl]methyl (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: [(1R,2R,5S)-5-ethyl-2-(ethylamino)cyclohexyl]methyl (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: 163163113
• Molecular Formula: C35H58N6O5
• Molecular Weight: 642.89 g/mol
• Exact Mass: 642.45
• IUPAC Name: [(1R,2R,5S)-5-ethyl-2-(ethylamino)cyclohexyl]methyl (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]1CC[C@H](CC)C[C@H]1COC(=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/C35H58N6O5/c1-5-22-11-12-27(39-6-2)24(18-22)20-45-32(44)35-31(43)26-10-8-7-9-25(26)30(42)34(35,46-35)15-13-21(3)17-28(41-33(37)38-4)23-14-16-40-29(36)19-23/h13,22-29,39-40H,5-12,14-20,36H2,1-4H3,(H3,37,38,41)/t22-,23?,24-,25?,26?,27+,28+,29?,34-,35-/m0/s1
• InChIKey: QIRKXTHAANMTAZ-WAAAFCBISA-N
• XLogP: 2.71
• TPSA: 173.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.89
LogP ≤ 5	2.71
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': '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 [(1R,2R,5S)-5-ethyl-2-(ethylamino)cyclohexyl]methyl (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 [(1R,2R,5S)-5-ethyl-2-(ethylamino)cyclohexyl]methyl (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 163163113) is [(1R,2R,5S)-5-ethyl-2-(ethylamino)cyclohexyl]methyl (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 [(1R,2R,5S)-5-ethyl-2-(ethylamino)cyclohexyl]methyl (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 [(1R,2R,5S)-5-ethyl-2-(ethylamino)cyclohexyl]methyl (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]1CC[C@H](CC)C[C@H]1COC(=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 [(1R,2R,5S)-5-ethyl-2-(ethylamino)cyclohexyl]methyl (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 QIRKXTHAANMTAZ-WAAAFCBISA-N. The full InChI is InChI=1S/C35H58N6O5/c1-5-22-11-12-27(39-6-2)24(18-22)20-45-32(44)35-31(43)26-10-8-7-9-25(26)30(42)34(35,46-35)15-13-21(3)17-28(41-33(37)38-4)23-14-16-40-29(36)19-23/h13,22-29,39-40H,5-12,14-20,36H2,1-4H3,(H3,37,38,41)/t22-,23?,24-,25?,26?,27+,28+,29?,34-,35-/m0/s1.

What are the key properties of [(1R,2R,5S)-5-ethyl-2-(ethylamino)cyclohexyl]methyl (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?

[(1R,2R,5S)-5-ethyl-2-(ethylamino)cyclohexyl]methyl (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 642.89 g/mol, XLogP of 2.71, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5S)-5-ethyl-2-(ethylamino)cyclohexyl]methyl (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 163163113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).