[4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-3-(3-cyclopropyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid

C28H26ClN5O7 — CID 118472033

About [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-3-(3-cyclopropyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid

[4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-3-(3-cyclopropyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid (PubChem CID 118472033) has the molecular formula C28H26ClN5O7 and a molecular weight of 580.00 g/mol. Its IUPAC name is [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-3-(3-cyclopropyl-1,2-oxazol-5-yl)-1-oxopropan-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)-3-(3-cyclopropyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid
• PubChem CID: 118472033
• Molecular Formula: C28H26ClN5O7
• Molecular Weight: 580.00 g/mol
• Exact Mass: 579.15
• IUPAC Name: [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-3-(3-cyclopropyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid
• SMILES: O=C(O)Nc1ccc(C(=O)N[C@@H](Cc2cc(C3CC3)no2)C(=O)N2CCC3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
• InChI: InChI=1S/C28H26ClN5O7/c29-17-5-8-21-20(11-17)28(40-27(39)32-21)9-10-34(14-28)25(36)23(13-19-12-22(33-41-19)15-1-2-15)31-24(35)16-3-6-18(7-4-16)30-26(37)38/h3-8,11-12,15,23,30H,1-2,9-10,13-14H2,(H,31,35)(H,32,39)(H,37,38)/t23-,28?/m0/s1
• InChIKey: IICMIQQXHBAPMP-UHFKCPIBSA-N
• XLogP: 4.33
• TPSA: 163.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.00
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-3-(3-cyclopropyl-1,2-oxazol-5-yl)-1-oxopropan-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)-3-(3-cyclopropyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid (CID 118472033) is [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-3-(3-cyclopropyl-1,2-oxazol-5-yl)-1-oxopropan-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)-3-(3-cyclopropyl-1,2-oxazol-5-yl)-1-oxopropan-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)-3-(3-cyclopropyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid is O=C(O)Nc1ccc(C(=O)N[C@@H](Cc2cc(C3CC3)no2)C(=O)N2CCC3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1.

What is the InChIKey of [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-3-(3-cyclopropyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid?

The InChIKey is IICMIQQXHBAPMP-UHFKCPIBSA-N. The full InChI is InChI=1S/C28H26ClN5O7/c29-17-5-8-21-20(11-17)28(40-27(39)32-21)9-10-34(14-28)25(36)23(13-19-12-22(33-41-19)15-1-2-15)31-24(35)16-3-6-18(7-4-16)30-26(37)38/h3-8,11-12,15,23,30H,1-2,9-10,13-14H2,(H,31,35)(H,32,39)(H,37,38)/t23-,28?/m0/s1.

What are the key properties of [4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-3-(3-cyclopropyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid?

[4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-3-(3-cyclopropyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid has a molecular weight of 580.00 g/mol, XLogP of 4.33, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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)-3-(3-cyclopropyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 118472033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).