benzyl N-[1-[2-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate

C38H40F2N6O8 — CID 139926202

About benzyl N-[1-[2-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate

benzyl N-[1-[2-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate (PubChem CID 139926202) has the molecular formula C38H40F2N6O8 and a molecular weight of 746.77 g/mol. Its IUPAC name is benzyl N-[1-[2-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[2-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate
• PubChem CID: 139926202
• Molecular Formula: C38H40F2N6O8
• Molecular Weight: 746.77 g/mol
• Exact Mass: 746.29
• IUPAC Name: benzyl N-[1-[2-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate
• SMILES: CCN(CC)C(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2ccc(OC)cc2)ncc(NC(=O)OCc2ccccc2)c1=O
• InChI: InChI=1S/C38H40F2N6O8/c1-4-45(5-2)32(48)22-42-36(51)38(39,40)33(49)29(20-25-12-8-6-9-13-25)43-31(47)23-46-34(27-16-18-28(53-3)19-17-27)41-21-30(35(46)50)44-37(52)54-24-26-14-10-7-11-15-26/h6-19,21,29H,4-5,20,22-24H2,1-3H3,(H,42,51)(H,43,47)(H,44,52)
• InChIKey: SANYRQUIVZDLAN-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 178.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.77
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate?

The IUPAC name of benzyl N-[1-[2-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate (CID 139926202) is benzyl N-[1-[2-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[2-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate?

The canonical SMILES for benzyl N-[1-[2-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate is CCN(CC)C(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2ccc(OC)cc2)ncc(NC(=O)OCc2ccccc2)c1=O.

What is the InChIKey of benzyl N-[1-[2-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate?

The InChIKey is SANYRQUIVZDLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N6O8/c1-4-45(5-2)32(48)22-42-36(51)38(39,40)33(49)29(20-25-12-8-6-9-13-25)43-31(47)23-46-34(27-16-18-28(53-3)19-17-27)41-21-30(35(46)50)44-37(52)54-24-26-14-10-7-11-15-26/h6-19,21,29H,4-5,20,22-24H2,1-3H3,(H,42,51)(H,43,47)(H,44,52).

What are the key properties of benzyl N-[1-[2-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate?

benzyl N-[1-[2-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate has a molecular weight of 746.77 g/mol, XLogP of 3.58, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[2-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate is sourced from PubChem (CID 139926202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).