[[[(1S)-5-[(1aS,7aR)-1a-methoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium

C25H41N5O5+2 — CID 163151986

About [[[(1S)-5-[(1aS,7aR)-1a-methoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium

[[[(1S)-5-[(1aS,7aR)-1a-methoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium (PubChem CID 163151986) has the molecular formula C25H41N5O5+2 and a molecular weight of 491.63 g/mol. Its IUPAC name is [[[(1S)-5-[(1aS,7aR)-1a-methoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium.

Molecular Properties

• Compound Name: [[[(1S)-5-[(1aS,7aR)-1a-methoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium
• PubChem CID: 163151986
• Molecular Formula: C25H41N5O5+2
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.31
• IUPAC Name: [[[(1S)-5-[(1aS,7aR)-1a-methoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium
• SMILES: C/[NH+]=C(\N)N[C@@H](CC(C)=CC[C@@]12O[C@]1(C(=O)OC)C(=O)C1CCCCC1C2=O)C1CC[NH2+]C(N)C1
• InChI: InChI=1S/C25H39N5O5/c1-14(12-18(30-23(27)28-2)15-9-11-29-19(26)13-15)8-10-24-20(31)16-6-4-5-7-17(16)21(32)25(24,35-24)22(33)34-3/h8,15-19,29H,4-7,9-13,26H2,1-3H3,(H3,27,28,30)/p+2/t15?,16?,17?,18-,19?,24-,25-/m0/s1
• InChIKey: MXPRWLNXJAGRET-DHWGPSJXSA-P
• XLogP: -2.41
• TPSA: 167.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 [[[(1S)-5-[(1aS,7aR)-1a-methoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium?

The IUPAC name of [[[(1S)-5-[(1aS,7aR)-1a-methoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium (CID 163151986) is [[[(1S)-5-[(1aS,7aR)-1a-methoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium.

What is the SMILES notation for [[[(1S)-5-[(1aS,7aR)-1a-methoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium?

The canonical SMILES for [[[(1S)-5-[(1aS,7aR)-1a-methoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium is C/[NH+]=C(\N)N[C@@H](CC(C)=CC[C@@]12O[C@]1(C(=O)OC)C(=O)C1CCCCC1C2=O)C1CC[NH2+]C(N)C1.

What is the InChIKey of [[[(1S)-5-[(1aS,7aR)-1a-methoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium?

The InChIKey is MXPRWLNXJAGRET-DHWGPSJXSA-P. The full InChI is InChI=1S/C25H39N5O5/c1-14(12-18(30-23(27)28-2)15-9-11-29-19(26)13-15)8-10-24-20(31)16-6-4-5-7-17(16)21(32)25(24,35-24)22(33)34-3/h8,15-19,29H,4-7,9-13,26H2,1-3H3,(H3,27,28,30)/p+2/t15?,16?,17?,18-,19?,24-,25-/m0/s1.

What are the key properties of [[[(1S)-5-[(1aS,7aR)-1a-methoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium?

[[[(1S)-5-[(1aS,7aR)-1a-methoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium has a molecular weight of 491.63 g/mol, XLogP of -2.41, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(1S)-5-[(1aS,7aR)-1a-methoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium is sourced from PubChem (CID 163151986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).