methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate

C25H28ClN5O6 — CID 140773002

About methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate

methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 140773002) has the molecular formula C25H28ClN5O6 and a molecular weight of 529.98 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 140773002
• Molecular Formula: C25H28ClN5O6
• Molecular Weight: 529.98 g/mol
• Exact Mass: 529.17
• IUPAC Name: methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(C(=O)N[C@@H](CCN)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
• InChI: InChI=1S/C25H28ClN5O6/c1-36-23(34)28-17-6-3-15(4-7-17)21(32)29-20(9-11-27)22(33)31-12-2-10-25(14-31)18-13-16(26)5-8-19(18)30-24(35)37-25/h3-8,13,20H,2,9-12,14,27H2,1H3,(H,28,34)(H,29,32)(H,30,35)/t20-,25-/m0/s1
• InChIKey: CWLCHRVIICYHNJ-CPJSRVTESA-N
• XLogP: 3.05
• TPSA: 152.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.98
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate (CID 140773002) is methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate is COC(=O)Nc1ccc(C(=O)N[C@@H](CCN)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1.

What is the InChIKey of methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate?

The InChIKey is CWLCHRVIICYHNJ-CPJSRVTESA-N. The full InChI is InChI=1S/C25H28ClN5O6/c1-36-23(34)28-17-6-3-15(4-7-17)21(32)29-20(9-11-27)22(33)31-12-2-10-25(14-31)18-13-16(26)5-8-19(18)30-24(35)37-25/h3-8,13,20H,2,9-12,14,27H2,1H3,(H,28,34)(H,29,32)(H,30,35)/t20-,25-/m0/s1.

What are the key properties of methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate?

methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 529.98 g/mol, XLogP of 3.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 140773002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).