benzyl N-[1-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-2-oxopyrimidin-4-yl]carbamate

C29H31F3N6O5 — CID 144993323

About benzyl N-[1-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-2-oxopyrimidin-4-yl]carbamate

benzyl N-[1-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 144993323) has the molecular formula C29H31F3N6O5 and a molecular weight of 600.60 g/mol. Its IUPAC name is benzyl N-[1-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-2-oxopyrimidin-4-yl]carbamate
• PubChem CID: 144993323
• Molecular Formula: C29H31F3N6O5
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.23
• IUPAC Name: benzyl N-[1-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-2-oxopyrimidin-4-yl]carbamate
• SMILES: N/C(=C\C=C(/N)NC(=O)Cc1cccc(OC(F)(F)F)c1)CCCCn1ccc(NC(=O)OCc2ccccc2)nc1=O
• InChI: InChI=1S/C29H31F3N6O5/c30-29(31,32)43-23-11-6-9-21(17-23)18-26(39)35-24(34)13-12-22(33)10-4-5-15-38-16-14-25(36-27(38)40)37-28(41)42-19-20-7-2-1-3-8-20/h1-3,6-9,11-14,16-17H,4-5,10,15,18-19,33-34H2,(H,35,39)(H,36,37,40,41)/b22-12-,24-13+
• InChIKey: BGSYNZFYYVUAOP-XWBDCVLISA-N
• XLogP: 4.06
• TPSA: 163.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.60
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-2-oxopyrimidin-4-yl]carbamate?

The IUPAC name of benzyl N-[1-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-2-oxopyrimidin-4-yl]carbamate (CID 144993323) is benzyl N-[1-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-2-oxopyrimidin-4-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-2-oxopyrimidin-4-yl]carbamate?

The canonical SMILES for benzyl N-[1-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-2-oxopyrimidin-4-yl]carbamate is N/C(=C\C=C(/N)NC(=O)Cc1cccc(OC(F)(F)F)c1)CCCCn1ccc(NC(=O)OCc2ccccc2)nc1=O.

What is the InChIKey of benzyl N-[1-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-2-oxopyrimidin-4-yl]carbamate?

The InChIKey is BGSYNZFYYVUAOP-XWBDCVLISA-N. The full InChI is InChI=1S/C29H31F3N6O5/c30-29(31,32)43-23-11-6-9-21(17-23)18-26(39)35-24(34)13-12-22(33)10-4-5-15-38-16-14-25(36-27(38)40)37-28(41)42-19-20-7-2-1-3-8-20/h1-3,6-9,11-14,16-17H,4-5,10,15,18-19,33-34H2,(H,35,39)(H,36,37,40,41)/b22-12-,24-13+.

What are the key properties of benzyl N-[1-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-2-oxopyrimidin-4-yl]carbamate?

benzyl N-[1-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 600.60 g/mol, XLogP of 4.06, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 144993323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).