methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluorohexa-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate

C24H36FN3O4 — CID 123605834

About methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluorohexa-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate

methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluorohexa-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate (PubChem CID 123605834) has the molecular formula C24H36FN3O4 and a molecular weight of 449.57 g/mol. Its IUPAC name is methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluorohexa-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluorohexa-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate
• PubChem CID: 123605834
• Molecular Formula: C24H36FN3O4
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.27
• IUPAC Name: methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluorohexa-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate
• SMILES: C=CC(=C(C)C)C(C(=O)NC1CCCCC1)N(C(=O)CNC(=O)OC)C(C=C)=C(F)CC
• InChI: InChI=1S/C24H36FN3O4/c1-7-18(16(4)5)22(23(30)27-17-13-11-10-12-14-17)28(20(9-3)19(25)8-2)21(29)15-26-24(31)32-6/h7,9,17,22H,1,3,8,10-15H2,2,4-6H3,(H,26,31)(H,27,30)
• InChIKey: QAGKIZRRRCHJNB-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluorohexa-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluorohexa-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate (CID 123605834) is methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluorohexa-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluorohexa-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluorohexa-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate is C=CC(=C(C)C)C(C(=O)NC1CCCCC1)N(C(=O)CNC(=O)OC)C(C=C)=C(F)CC.

What is the InChIKey of methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluorohexa-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate?

The InChIKey is QAGKIZRRRCHJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN3O4/c1-7-18(16(4)5)22(23(30)27-17-13-11-10-12-14-17)28(20(9-3)19(25)8-2)21(29)15-26-24(31)32-6/h7,9,17,22H,1,3,8,10-15H2,2,4-6H3,(H,26,31)(H,27,30).

What are the key properties of methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluorohexa-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate?

methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluorohexa-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 449.57 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluorohexa-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 123605834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).