[4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-4-hydroxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid

C24H25ClN4O7 — CID 118469584

About [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-4-hydroxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid

[4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-4-hydroxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid (PubChem CID 118469584) has the molecular formula C24H25ClN4O7 and a molecular weight of 516.94 g/mol. Its IUPAC name is [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-4-hydroxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-4-hydroxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid
• PubChem CID: 118469584
• Molecular Formula: C24H25ClN4O7
• Molecular Weight: 516.94 g/mol
• Exact Mass: 516.14
• IUPAC Name: [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-4-hydroxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid
• SMILES: CC(O)C[C@H](NC(=O)c1ccc(NC(=O)O)cc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc12
• InChI: InChI=1S/C24H25ClN4O7/c1-13(30)10-19(27-20(31)14-2-5-16(6-3-14)26-22(33)34)21(32)29-9-8-24(12-29)17-11-15(25)4-7-18(17)28-23(35)36-24/h2-7,11,13,19,26,30H,8-10,12H2,1H3,(H,27,31)(H,28,35)(H,33,34)/t13?,19-,24?/m0/s1
• InChIKey: NUUXKKFRUKVVMQ-ZYFWDGSUSA-N
• XLogP: 2.99
• TPSA: 157.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.94
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-4-hydroxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid (CID 118469584) is [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-4-hydroxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid.

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

The canonical SMILES for [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-4-hydroxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid is CC(O)C[C@H](NC(=O)c1ccc(NC(=O)O)cc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc12.

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

The InChIKey is NUUXKKFRUKVVMQ-ZYFWDGSUSA-N. The full InChI is InChI=1S/C24H25ClN4O7/c1-13(30)10-19(27-20(31)14-2-5-16(6-3-14)26-22(33)34)21(32)29-9-8-24(12-29)17-11-15(25)4-7-18(17)28-23(35)36-24/h2-7,11,13,19,26,30H,8-10,12H2,1H3,(H,27,31)(H,28,35)(H,33,34)/t13?,19-,24?/m0/s1.

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

[4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-4-hydroxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid has a molecular weight of 516.94 g/mol, XLogP of 2.99, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-4-hydroxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 118469584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).