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

C26H40FN3O4 — CID 123532631

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

tert-butyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluoropenta-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate (PubChem CID 123532631) has the molecular formula C26H40FN3O4 and a molecular weight of 477.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluoropenta-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluoropenta-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate
• PubChem CID: 123532631
• Molecular Formula: C26H40FN3O4
• Molecular Weight: 477.62 g/mol
• Exact Mass: 477.30
• IUPAC Name: tert-butyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluoropenta-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(C=C)=C(C)F
• InChI: InChI=1S/C26H40FN3O4/c1-9-20(17(3)4)23(24(32)29-19-14-12-11-13-15-19)30(21(10-2)18(5)27)22(31)16-28-25(33)34-26(6,7)8/h9-10,19,23H,1-2,11-16H2,3-8H3,(H,28,33)(H,29,32)
• InChIKey: WHBHCUGXXJQEFW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.62
LogP ≤ 5	5.07
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 tert-butyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluoropenta-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluoropenta-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate (CID 123532631) is tert-butyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluoropenta-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluoropenta-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(C=C)=C(C)F.

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

The InChIKey is WHBHCUGXXJQEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40FN3O4/c1-9-20(17(3)4)23(24(32)29-19-14-12-11-13-15-19)30(21(10-2)18(5)27)22(31)16-28-25(33)34-26(6,7)8/h9-10,19,23H,1-2,11-16H2,3-8H3,(H,28,33)(H,29,32).

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

tert-butyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluoropenta-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 477.62 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-(cyclohexylamino)-3-ethenyl-4-methyl-1-oxopent-3-en-2-yl]-(4-fluoropenta-1,3-dien-3-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 123532631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).