[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate

C49H45N3O8 — CID 51341457

About [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate

[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate (PubChem CID 51341457) has the molecular formula C49H45N3O8 and a molecular weight of 803.91 g/mol. Its IUPAC name is [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
• PubChem CID: 51341457
• Molecular Formula: C49H45N3O8
• Molecular Weight: 803.91 g/mol
• Exact Mass: 803.32
• IUPAC Name: [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
• SMILES: CNC(=O)COc1ccc(COC(=O)[C@@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1
• InChI: InChI=1S/C49H45N3O8/c1-50-46(54)32-58-37-27-26-33(44(28-37)57-2)30-59-47(55)43(51-48(56)60-31-42-40-24-14-12-22-38(40)39-23-13-15-25-41(39)42)29-45(53)52-49(34-16-6-3-7-17-34,35-18-8-4-9-19-35)36-20-10-5-11-21-36/h3-28,42-43H,29-32H2,1-2H3,(H,50,54)(H,51,56)(H,52,53)/t43-/m1/s1
• InChIKey: QSWLZLSECPOPHL-VZUYHUTRSA-N
• XLogP: 7.27
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.91
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate?

The IUPAC name of [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate (CID 51341457) is [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate.

What is the SMILES notation for [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate?

The canonical SMILES for [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate is CNC(=O)COc1ccc(COC(=O)[C@@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1.

What is the InChIKey of [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate?

The InChIKey is QSWLZLSECPOPHL-VZUYHUTRSA-N. The full InChI is InChI=1S/C49H45N3O8/c1-50-46(54)32-58-37-27-26-33(44(28-37)57-2)30-59-47(55)43(51-48(56)60-31-42-40-24-14-12-22-38(40)39-23-13-15-25-41(39)42)29-45(53)52-49(34-16-6-3-7-17-34,35-18-8-4-9-19-35)36-20-10-5-11-21-36/h3-28,42-43H,29-32H2,1-2H3,(H,50,54)(H,51,56)(H,52,53)/t43-/m1/s1.

What are the key properties of [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate?

[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate has a molecular weight of 803.91 g/mol, XLogP of 7.27, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate is sourced from PubChem (CID 51341457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).