benzyl N-[1-[2-[[5-[[4-(diethylamino)-4-oxobutyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]carbamate

C40H46F2N6O7 — CID 139926198

About benzyl N-[1-[2-[[5-[[4-(diethylamino)-4-oxobutyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]carbamate

benzyl N-[1-[2-[[5-[[4-(diethylamino)-4-oxobutyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]carbamate (PubChem CID 139926198) has the molecular formula C40H46F2N6O7 and a molecular weight of 760.84 g/mol. Its IUPAC name is benzyl N-[1-[2-[[5-[[4-(diethylamino)-4-oxobutyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[2-[[5-[[4-(diethylamino)-4-oxobutyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]carbamate
• PubChem CID: 139926198
• Molecular Formula: C40H46F2N6O7
• Molecular Weight: 760.84 g/mol
• Exact Mass: 760.34
• IUPAC Name: benzyl N-[1-[2-[[5-[[4-(diethylamino)-4-oxobutyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]carbamate
• SMILES: CCN(CC)C(=O)CCCNC(=O)C(F)(F)C(O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(NC(=O)OCc2ccccc2)c1=O
• InChI: InChI=1S/C40H46F2N6O7/c1-4-47(5-2)34(50)20-13-21-43-38(53)40(41,42)35(51)31(23-28-15-8-6-9-16-28)45-33(49)25-48-36(30-19-12-14-27(3)22-30)44-24-32(37(48)52)46-39(54)55-26-29-17-10-7-11-18-29/h6-12,14-19,22,24,31,35,51H,4-5,13,20-21,23,25-26H2,1-3H3,(H,43,53)(H,45,49)(H,46,54)
• InChIKey: NYJPGKJLAQEHCT-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 171.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.84
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[1-[2-[[5-[[4-(diethylamino)-4-oxobutyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]carbamate (CID 139926198) is benzyl N-[1-[2-[[5-[[4-(diethylamino)-4-oxobutyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[2-[[5-[[4-(diethylamino)-4-oxobutyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]carbamate is CCN(CC)C(=O)CCCNC(=O)C(F)(F)C(O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(NC(=O)OCc2ccccc2)c1=O.

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

The InChIKey is NYJPGKJLAQEHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F2N6O7/c1-4-47(5-2)34(50)20-13-21-43-38(53)40(41,42)35(51)31(23-28-15-8-6-9-16-28)45-33(49)25-48-36(30-19-12-14-27(3)22-30)44-24-32(37(48)52)46-39(54)55-26-29-17-10-7-11-18-29/h6-12,14-19,22,24,31,35,51H,4-5,13,20-21,23,25-26H2,1-3H3,(H,43,53)(H,45,49)(H,46,54).

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

benzyl N-[1-[2-[[5-[[4-(diethylamino)-4-oxobutyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]carbamate has a molecular weight of 760.84 g/mol, XLogP of 4.46, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[2-[[5-[[4-(diethylamino)-4-oxobutyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]carbamate is sourced from PubChem (CID 139926198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).