[4-[[(2R)-2-benzyl-3-[(4S)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-oxopropanoyl]amino]phenyl]carbamic acid

C28H25ClN4O6 — CID 126568223

About [4-[[(2R)-2-benzyl-3-[(4S)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-oxopropanoyl]amino]phenyl]carbamic acid

[4-[[(2R)-2-benzyl-3-[(4S)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-oxopropanoyl]amino]phenyl]carbamic acid (PubChem CID 126568223) has the molecular formula C28H25ClN4O6 and a molecular weight of 548.98 g/mol. Its IUPAC name is [4-[[(2R)-2-benzyl-3-[(4S)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-oxopropanoyl]amino]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[(2R)-2-benzyl-3-[(4S)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-oxopropanoyl]amino]phenyl]carbamic acid
• PubChem CID: 126568223
• Molecular Formula: C28H25ClN4O6
• Molecular Weight: 548.98 g/mol
• Exact Mass: 548.15
• IUPAC Name: [4-[[(2R)-2-benzyl-3-[(4S)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-oxopropanoyl]amino]phenyl]carbamic acid
• SMILES: O=C(O)Nc1ccc(NC(=O)[C@@H](Cc2ccccc2)C(=O)N2CC[C@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
• InChI: InChI=1S/C28H25ClN4O6/c29-18-6-11-23-22(15-18)28(39-27(38)32-23)12-13-33(16-28)25(35)21(14-17-4-2-1-3-5-17)24(34)30-19-7-9-20(10-8-19)31-26(36)37/h1-11,15,21,31H,12-14,16H2,(H,30,34)(H,32,38)(H,36,37)/t21-,28-/m1/s1
• InChIKey: ZTQKQSJFGBGNPP-LYZGTLIUSA-N
• XLogP: 4.92
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.98
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-2-benzyl-3-[(4S)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-oxopropanoyl]amino]phenyl]carbamic acid?

The IUPAC name of [4-[[(2R)-2-benzyl-3-[(4S)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-oxopropanoyl]amino]phenyl]carbamic acid (CID 126568223) is [4-[[(2R)-2-benzyl-3-[(4S)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-oxopropanoyl]amino]phenyl]carbamic acid.

What is the SMILES notation for [4-[[(2R)-2-benzyl-3-[(4S)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-oxopropanoyl]amino]phenyl]carbamic acid?

The canonical SMILES for [4-[[(2R)-2-benzyl-3-[(4S)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-oxopropanoyl]amino]phenyl]carbamic acid is O=C(O)Nc1ccc(NC(=O)[C@@H](Cc2ccccc2)C(=O)N2CC[C@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1.

What is the InChIKey of [4-[[(2R)-2-benzyl-3-[(4S)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-oxopropanoyl]amino]phenyl]carbamic acid?

The InChIKey is ZTQKQSJFGBGNPP-LYZGTLIUSA-N. The full InChI is InChI=1S/C28H25ClN4O6/c29-18-6-11-23-22(15-18)28(39-27(38)32-23)12-13-33(16-28)25(35)21(14-17-4-2-1-3-5-17)24(34)30-19-7-9-20(10-8-19)31-26(36)37/h1-11,15,21,31H,12-14,16H2,(H,30,34)(H,32,38)(H,36,37)/t21-,28-/m1/s1.

What are the key properties of [4-[[(2R)-2-benzyl-3-[(4S)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-oxopropanoyl]amino]phenyl]carbamic acid?

[4-[[(2R)-2-benzyl-3-[(4S)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-oxopropanoyl]amino]phenyl]carbamic acid has a molecular weight of 548.98 g/mol, XLogP of 4.92, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-2-benzyl-3-[(4S)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-oxopropanoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 126568223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).