methyl N-[1-[2-[N-[3-ethylidene-4-(ethylideneamino)oxy-5-methylhex-1-en-2-yl]-N'-methylcarbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C24H41N5O4 — CID 123265510

About methyl N-[1-[2-[N-[3-ethylidene-4-(ethylideneamino)oxy-5-methylhex-1-en-2-yl]-N'-methylcarbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[N-[3-ethylidene-4-(ethylideneamino)oxy-5-methylhex-1-en-2-yl]-N'-methylcarbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123265510) has the molecular formula C24H41N5O4 and a molecular weight of 463.62 g/mol. Its IUPAC name is methyl N-[1-[2-[N-[3-ethylidene-4-(ethylideneamino)oxy-5-methylhex-1-en-2-yl]-N'-methylcarbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[N-[3-ethylidene-4-(ethylideneamino)oxy-5-methylhex-1-en-2-yl]-N'-methylcarbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123265510
• Molecular Formula: C24H41N5O4
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.32
• IUPAC Name: methyl N-[1-[2-[N-[3-ethylidene-4-(ethylideneamino)oxy-5-methylhex-1-en-2-yl]-N'-methylcarbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C(N/C(=N\C)C1CCCN1C(=O)C(NC(=O)OC)C(C)C)C(=CC)C(ON=CC)C(C)C
• InChI: InChI=1S/C24H41N5O4/c1-10-18(21(16(5)6)33-26-11-2)17(7)27-22(25-8)19-13-12-14-29(19)23(30)20(15(3)4)28-24(31)32-9/h10-11,15-16,19-21H,7,12-14H2,1-6,8-9H3,(H,25,27)(H,28,31)
• InChIKey: HAEYVNCPUGRADV-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[N-[3-ethylidene-4-(ethylideneamino)oxy-5-methylhex-1-en-2-yl]-N'-methylcarbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[N-[3-ethylidene-4-(ethylideneamino)oxy-5-methylhex-1-en-2-yl]-N'-methylcarbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123265510) is methyl N-[1-[2-[N-[3-ethylidene-4-(ethylideneamino)oxy-5-methylhex-1-en-2-yl]-N'-methylcarbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[N-[3-ethylidene-4-(ethylideneamino)oxy-5-methylhex-1-en-2-yl]-N'-methylcarbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[N-[3-ethylidene-4-(ethylideneamino)oxy-5-methylhex-1-en-2-yl]-N'-methylcarbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(N/C(=N\C)C1CCCN1C(=O)C(NC(=O)OC)C(C)C)C(=CC)C(ON=CC)C(C)C.

What is the InChIKey of methyl N-[1-[2-[N-[3-ethylidene-4-(ethylideneamino)oxy-5-methylhex-1-en-2-yl]-N'-methylcarbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HAEYVNCPUGRADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O4/c1-10-18(21(16(5)6)33-26-11-2)17(7)27-22(25-8)19-13-12-14-29(19)23(30)20(15(3)4)28-24(31)32-9/h10-11,15-16,19-21H,7,12-14H2,1-6,8-9H3,(H,25,27)(H,28,31).

What are the key properties of methyl N-[1-[2-[N-[3-ethylidene-4-(ethylideneamino)oxy-5-methylhex-1-en-2-yl]-N'-methylcarbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[N-[3-ethylidene-4-(ethylideneamino)oxy-5-methylhex-1-en-2-yl]-N'-methylcarbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 463.62 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[N-[3-ethylidene-4-(ethylideneamino)oxy-5-methylhex-1-en-2-yl]-N'-methylcarbamimidoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123265510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).