methyl N-[(2S)-1-[(8S)-8-[N-[(E)-2-(4-bromophenyl)pent-1-enyl]-C-methylcarbonimidoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C26H36BrN3O5 — CID 158927608

About methyl N-[(2S)-1-[(8S)-8-[N-[(E)-2-(4-bromophenyl)pent-1-enyl]-C-methylcarbonimidoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(8S)-8-[N-[(E)-2-(4-bromophenyl)pent-1-enyl]-C-methylcarbonimidoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158927608) has the molecular formula C26H36BrN3O5 and a molecular weight of 550.49 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(8S)-8-[N-[(E)-2-(4-bromophenyl)pent-1-enyl]-C-methylcarbonimidoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(8S)-8-[N-[(E)-2-(4-bromophenyl)pent-1-enyl]-C-methylcarbonimidoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158927608
• Molecular Formula: C26H36BrN3O5
• Molecular Weight: 550.49 g/mol
• Exact Mass: 549.18
• IUPAC Name: methyl N-[(2S)-1-[(8S)-8-[N-[(E)-2-(4-bromophenyl)pent-1-enyl]-C-methylcarbonimidoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC/C(=C\N=C(/C)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO2)c1ccc(Br)cc1
• InChI: InChI=1S/C26H36BrN3O5/c1-6-7-20(19-8-10-21(27)11-9-19)15-28-18(4)22-14-26(34-12-13-35-26)16-30(22)24(31)23(17(2)3)29-25(32)33-5/h8-11,15,17,22-23H,6-7,12-14,16H2,1-5H3,(H,29,32)/b20-15+,28-18+/t22-,23-/m0/s1
• InChIKey: JIQFQVBUPREXNQ-XMAWJTOVSA-N
• XLogP: 4.78
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(8S)-8-[N-[(E)-2-(4-bromophenyl)pent-1-enyl]-C-methylcarbonimidoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(8S)-8-[N-[(E)-2-(4-bromophenyl)pent-1-enyl]-C-methylcarbonimidoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158927608) is methyl N-[(2S)-1-[(8S)-8-[N-[(E)-2-(4-bromophenyl)pent-1-enyl]-C-methylcarbonimidoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(8S)-8-[N-[(E)-2-(4-bromophenyl)pent-1-enyl]-C-methylcarbonimidoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(8S)-8-[N-[(E)-2-(4-bromophenyl)pent-1-enyl]-C-methylcarbonimidoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC/C(=C\N=C(/C)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO2)c1ccc(Br)cc1.

What is the InChIKey of methyl N-[(2S)-1-[(8S)-8-[N-[(E)-2-(4-bromophenyl)pent-1-enyl]-C-methylcarbonimidoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JIQFQVBUPREXNQ-XMAWJTOVSA-N. The full InChI is InChI=1S/C26H36BrN3O5/c1-6-7-20(19-8-10-21(27)11-9-19)15-28-18(4)22-14-26(34-12-13-35-26)16-30(22)24(31)23(17(2)3)29-25(32)33-5/h8-11,15,17,22-23H,6-7,12-14,16H2,1-5H3,(H,29,32)/b20-15+,28-18+/t22-,23-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(8S)-8-[N-[(E)-2-(4-bromophenyl)pent-1-enyl]-C-methylcarbonimidoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(8S)-8-[N-[(E)-2-(4-bromophenyl)pent-1-enyl]-C-methylcarbonimidoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 550.49 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(8S)-8-[N-[(E)-2-(4-bromophenyl)pent-1-enyl]-C-methylcarbonimidoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158927608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).