methyl N-[4-[[(2S)-3-(4-benzoylphenyl)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate

C36H31ClN4O7 — CID 140772996

About methyl N-[4-[[(2S)-3-(4-benzoylphenyl)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate

methyl N-[4-[[(2S)-3-(4-benzoylphenyl)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 140772996) has the molecular formula C36H31ClN4O7 and a molecular weight of 667.12 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-3-(4-benzoylphenyl)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[[(2S)-3-(4-benzoylphenyl)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 140772996
• Molecular Formula: C36H31ClN4O7
• Molecular Weight: 667.12 g/mol
• Exact Mass: 666.19
• IUPAC Name: methyl N-[4-[[(2S)-3-(4-benzoylphenyl)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N2CCC3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
• InChI: InChI=1S/C36H31ClN4O7/c1-47-34(45)38-27-14-11-25(12-15-27)32(43)39-30(19-22-7-9-24(10-8-22)31(42)23-5-3-2-4-6-23)33(44)41-18-17-36(21-41)28-20-26(37)13-16-29(28)40-35(46)48-36/h2-16,20,30H,17-19,21H2,1H3,(H,38,45)(H,39,43)(H,40,46)/t30-,36?/m0/s1
• InChIKey: VQEOVTYIDCLZGA-GYSVSWRBSA-N
• XLogP: 5.78
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.12
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[4-[[(2S)-3-(4-benzoylphenyl)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate (CID 140772996) is methyl N-[4-[[(2S)-3-(4-benzoylphenyl)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate.

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

The canonical SMILES for methyl N-[4-[[(2S)-3-(4-benzoylphenyl)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate is COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N2CCC3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1.

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

The InChIKey is VQEOVTYIDCLZGA-GYSVSWRBSA-N. The full InChI is InChI=1S/C36H31ClN4O7/c1-47-34(45)38-27-14-11-25(12-15-27)32(43)39-30(19-22-7-9-24(10-8-22)31(42)23-5-3-2-4-6-23)33(44)41-18-17-36(21-41)28-20-26(37)13-16-29(28)40-35(46)48-36/h2-16,20,30H,17-19,21H2,1H3,(H,38,45)(H,39,43)(H,40,46)/t30-,36?/m0/s1.

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

methyl N-[4-[[(2S)-3-(4-benzoylphenyl)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 667.12 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[(2S)-3-(4-benzoylphenyl)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 140772996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).