[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-4-(cyclopropylsulfonylamino)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid

C27H28ClN5O9S — CID 155045081

About [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-4-(cyclopropylsulfonylamino)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid

[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-4-(cyclopropylsulfonylamino)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid (PubChem CID 155045081) has the molecular formula C27H28ClN5O9S and a molecular weight of 634.07 g/mol. Its IUPAC name is [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-4-(cyclopropylsulfonylamino)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-4-(cyclopropylsulfonylamino)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
• PubChem CID: 155045081
• Molecular Formula: C27H28ClN5O9S
• Molecular Weight: 634.07 g/mol
• Exact Mass: 633.13
• IUPAC Name: [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-4-(cyclopropylsulfonylamino)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)c1ccc(C(=O)N[C@@H](CC(=O)NS(=O)(=O)C2CC2)C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
• InChI: InChI=1S/C27H28ClN5O9S/c1-32(26(38)39)17-5-2-15(3-6-17)23(35)29-21(13-22(34)31-43(40,41)18-7-8-18)24(36)33-11-10-27(14-33)19-12-16(28)4-9-20(19)30-25(37)42-27/h2-6,9,12,18,21H,7-8,10-11,13-14H2,1H3,(H,29,35)(H,30,37)(H,31,34)(H,38,39)/t21-,27-/m0/s1
• InChIKey: VZJITBCQSRCSET-IDISGSTGSA-N
• XLogP: 2.24
• TPSA: 191.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.07
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-4-(cyclopropylsulfonylamino)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?

The IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-4-(cyclopropylsulfonylamino)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid (CID 155045081) is [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-4-(cyclopropylsulfonylamino)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid.

What is the SMILES notation for [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-4-(cyclopropylsulfonylamino)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?

The canonical SMILES for [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-4-(cyclopropylsulfonylamino)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(C(=O)N[C@@H](CC(=O)NS(=O)(=O)C2CC2)C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1.

What is the InChIKey of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-4-(cyclopropylsulfonylamino)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?

The InChIKey is VZJITBCQSRCSET-IDISGSTGSA-N. The full InChI is InChI=1S/C27H28ClN5O9S/c1-32(26(38)39)17-5-2-15(3-6-17)23(35)29-21(13-22(34)31-43(40,41)18-7-8-18)24(36)33-11-10-27(14-33)19-12-16(28)4-9-20(19)30-25(37)42-27/h2-6,9,12,18,21H,7-8,10-11,13-14H2,1H3,(H,29,35)(H,30,37)(H,31,34)(H,38,39)/t21-,27-/m0/s1.

What are the key properties of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-4-(cyclopropylsulfonylamino)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?

[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-4-(cyclopropylsulfonylamino)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid has a molecular weight of 634.07 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-4-(cyclopropylsulfonylamino)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 155045081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).