benzyl N-[2-[2-[[3-amino-5-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

C48H47F3N8O7 — CID 177118750

About benzyl N-[2-[2-[[3-amino-5-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

benzyl N-[2-[2-[[3-amino-5-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 177118750) has the molecular formula C48H47F3N8O7 and a molecular weight of 904.95 g/mol. Its IUPAC name is benzyl N-[2-[2-[[3-amino-5-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[2-[[3-amino-5-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 177118750
• Molecular Formula: C48H47F3N8O7
• Molecular Weight: 904.95 g/mol
• Exact Mass: 904.35
• IUPAC Name: benzyl N-[2-[2-[[3-amino-5-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
• SMILES: CC(F)(F)c1cccc(-c2cnc(C(=O)NCCOCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C(=O)OCc3ccccc3)c(N)c2)c1
• InChI: InChI=1S/C48H47F3N8O7/c1-48(50,51)35-11-7-10-33(26-35)34-27-40(52)43(54-28-34)45(62)53-16-22-65-23-21-59(47(64)66-30-31-8-3-2-4-9-31)29-42(60)57-17-19-58(20-18-57)46(63)38-24-32(14-15-39(38)49)25-41-36-12-5-6-13-37(36)44(61)56-55-41/h2-15,24,26-28H,16-23,25,29-30,52H2,1H3,(H,53,62)(H,56,61)
• InChIKey: DWVWXIWNPIYLEI-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 193.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.95
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[[3-amino-5-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[2-[2-[[3-amino-5-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 177118750) is benzyl N-[2-[2-[[3-amino-5-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[2-[[3-amino-5-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[2-[2-[[3-amino-5-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is CC(F)(F)c1cccc(-c2cnc(C(=O)NCCOCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C(=O)OCc3ccccc3)c(N)c2)c1.

What is the InChIKey of benzyl N-[2-[2-[[3-amino-5-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is DWVWXIWNPIYLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47F3N8O7/c1-48(50,51)35-11-7-10-33(26-35)34-27-40(52)43(54-28-34)45(62)53-16-22-65-23-21-59(47(64)66-30-31-8-3-2-4-9-31)29-42(60)57-17-19-58(20-18-57)46(63)38-24-32(14-15-39(38)49)25-41-36-12-5-6-13-37(36)44(61)56-55-41/h2-15,24,26-28H,16-23,25,29-30,52H2,1H3,(H,53,62)(H,56,61).

What are the key properties of benzyl N-[2-[2-[[3-amino-5-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

benzyl N-[2-[2-[[3-amino-5-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 904.95 g/mol, XLogP of 5.78, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[2-[[3-amino-5-[3-(1,1-difluoroethyl)phenyl]pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 177118750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).