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

C33H33ClN4O7 — CID 154628519

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

methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 154628519) has the molecular formula C33H33ClN4O7 and a molecular weight of 633.10 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 154628519
• Molecular Formula: C33H33ClN4O7
• Molecular Weight: 633.10 g/mol
• Exact Mass: 632.20
• IUPAC Name: methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
• SMILES: COC/C=C/c1ccc(C[C@H](NC(=O)c2ccc(NC(=O)OC)cc2)C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
• InChI: InChI=1S/C33H33ClN4O7/c1-43-17-3-4-21-5-7-22(8-6-21)18-28(36-29(39)23-9-12-25(13-10-23)35-31(41)44-2)30(40)38-16-15-33(20-38)26-19-24(34)11-14-27(26)37-32(42)45-33/h3-14,19,28H,15-18,20H2,1-2H3,(H,35,41)(H,36,39)(H,37,42)/b4-3+/t28-,33-/m0/s1
• InChIKey: QVHGMIQAECGOKN-LLOUIJMLSA-N
• XLogP: 5.21
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.10
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate (CID 154628519) is methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate.

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

The canonical SMILES for methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate is COC/C=C/c1ccc(C[C@H](NC(=O)c2ccc(NC(=O)OC)cc2)C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1.

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

The InChIKey is QVHGMIQAECGOKN-LLOUIJMLSA-N. The full InChI is InChI=1S/C33H33ClN4O7/c1-43-17-3-4-21-5-7-22(8-6-21)18-28(36-29(39)23-9-12-25(13-10-23)35-31(41)44-2)30(40)38-16-15-33(20-38)26-19-24(34)11-14-27(26)37-32(42)45-33/h3-14,19,28H,15-18,20H2,1-2H3,(H,35,41)(H,36,39)(H,37,42)/b4-3+/t28-,33-/m0/s1.

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

methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 633.10 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 154628519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).