benzyl N-[4-[[[2-[3-benzyl-2,4-dioxo-7-(tritylcarbamoyl)quinazolin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate

C53H44N6O6 — CID 153286812

About benzyl N-[4-[[[2-[3-benzyl-2,4-dioxo-7-(tritylcarbamoyl)quinazolin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate

benzyl N-[4-[[[2-[3-benzyl-2,4-dioxo-7-(tritylcarbamoyl)quinazolin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate (PubChem CID 153286812) has the molecular formula C53H44N6O6 and a molecular weight of 860.97 g/mol. Its IUPAC name is benzyl N-[4-[[[2-[3-benzyl-2,4-dioxo-7-(tritylcarbamoyl)quinazolin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[[2-[3-benzyl-2,4-dioxo-7-(tritylcarbamoyl)quinazolin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
• PubChem CID: 153286812
• Molecular Formula: C53H44N6O6
• Molecular Weight: 860.97 g/mol
• Exact Mass: 860.33
• IUPAC Name: benzyl N-[4-[[[2-[3-benzyl-2,4-dioxo-7-(tritylcarbamoyl)quinazolin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccc(C(=O)NC(c4ccccc4)(c4ccccc4)c4ccccc4)cc32)cc1
• InChI: InChI=1S/C53H44N6O6/c54-48(56-51(63)65-36-39-18-8-2-9-19-39)40-28-26-37(27-29-40)33-55-47(60)35-58-46-32-41(30-31-45(46)50(62)59(52(58)64)34-38-16-6-1-7-17-38)49(61)57-53(42-20-10-3-11-21-42,43-22-12-4-13-23-43)44-24-14-5-15-25-44/h1-32H,33-36H2,(H,55,60)(H,57,61)(H2,54,56,63)
• InChIKey: YGTJTQSAEALXNU-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 164.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.97
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[[2-[3-benzyl-2,4-dioxo-7-(tritylcarbamoyl)quinazolin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

The IUPAC name of benzyl N-[4-[[[2-[3-benzyl-2,4-dioxo-7-(tritylcarbamoyl)quinazolin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate (CID 153286812) is benzyl N-[4-[[[2-[3-benzyl-2,4-dioxo-7-(tritylcarbamoyl)quinazolin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate.

What is the SMILES notation for benzyl N-[4-[[[2-[3-benzyl-2,4-dioxo-7-(tritylcarbamoyl)quinazolin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

The canonical SMILES for benzyl N-[4-[[[2-[3-benzyl-2,4-dioxo-7-(tritylcarbamoyl)quinazolin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccc(C(=O)NC(c4ccccc4)(c4ccccc4)c4ccccc4)cc32)cc1.

What is the InChIKey of benzyl N-[4-[[[2-[3-benzyl-2,4-dioxo-7-(tritylcarbamoyl)quinazolin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

The InChIKey is YGTJTQSAEALXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44N6O6/c54-48(56-51(63)65-36-39-18-8-2-9-19-39)40-28-26-37(27-29-40)33-55-47(60)35-58-46-32-41(30-31-45(46)50(62)59(52(58)64)34-38-16-6-1-7-17-38)49(61)57-53(42-20-10-3-11-21-42,43-22-12-4-13-23-43)44-24-14-5-15-25-44/h1-32H,33-36H2,(H,55,60)(H,57,61)(H2,54,56,63).

What are the key properties of benzyl N-[4-[[[2-[3-benzyl-2,4-dioxo-7-(tritylcarbamoyl)quinazolin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

benzyl N-[4-[[[2-[3-benzyl-2,4-dioxo-7-(tritylcarbamoyl)quinazolin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate has a molecular weight of 860.97 g/mol, XLogP of 7.50, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[[2-[3-benzyl-2,4-dioxo-7-(tritylcarbamoyl)quinazolin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 153286812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).