methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate

C27H25ClN4O6S — CID 123548622

About methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate

methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate (PubChem CID 123548622) has the molecular formula C27H25ClN4O6S and a molecular weight of 569.04 g/mol. Its IUPAC name is methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate
• PubChem CID: 123548622
• Molecular Formula: C27H25ClN4O6S
• Molecular Weight: 569.04 g/mol
• Exact Mass: 568.12
• IUPAC Name: methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate
• SMILES: COC(=O)Nc1ccc(C(=O)NC(Cc2ccccc2)C(=O)N2CCC3(C2)OC(=O)Nc2ccc(Cl)cc23)s1
• InChI: InChI=1S/C27H25ClN4O6S/c1-37-25(35)31-22-10-9-21(39-22)23(33)29-20(13-16-5-3-2-4-6-16)24(34)32-12-11-27(15-32)18-14-17(28)7-8-19(18)30-26(36)38-27/h2-10,14,20H,11-13,15H2,1H3,(H,29,33)(H,30,36)(H,31,35)
• InChIKey: ZOGNPFGIYYONST-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.04
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate?

The IUPAC name of methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate (CID 123548622) is methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate.

What is the SMILES notation for methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate?

The canonical SMILES for methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate is COC(=O)Nc1ccc(C(=O)NC(Cc2ccccc2)C(=O)N2CCC3(C2)OC(=O)Nc2ccc(Cl)cc23)s1.

What is the InChIKey of methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate?

The InChIKey is ZOGNPFGIYYONST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O6S/c1-37-25(35)31-22-10-9-21(39-22)23(33)29-20(13-16-5-3-2-4-6-16)24(34)32-12-11-27(15-32)18-14-17(28)7-8-19(18)30-26(36)38-27/h2-10,14,20H,11-13,15H2,1H3,(H,29,33)(H,30,36)(H,31,35).

What are the key properties of methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate?

methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate has a molecular weight of 569.04 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate is sourced from PubChem (CID 123548622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).