6-O-benzyl 1-O-methyl (5S)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanedioate

C27H28N2O9S — CID 11192167

About 6-O-benzyl 1-O-methyl (5S)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanedioate

6-O-benzyl 1-O-methyl (5S)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanedioate (PubChem CID 11192167) has the molecular formula C27H28N2O9S and a molecular weight of 556.59 g/mol. Its IUPAC name is 6-O-benzyl 1-O-methyl (5S)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanedioate.

Molecular Properties

• Compound Name: 6-O-benzyl 1-O-methyl (5S)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanedioate
• PubChem CID: 11192167
• Molecular Formula: C27H28N2O9S
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.15
• IUPAC Name: 6-O-benzyl 1-O-methyl (5S)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanedioate
• SMILES: COC(=O)C(SN1C(=O)c2ccccc2C1=O)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H28N2O9S/c1-27(2,3)38-26(35)28-19(24(33)37-15-16-10-6-5-7-11-16)14-20(30)21(25(34)36-4)39-29-22(31)17-12-8-9-13-18(17)23(29)32/h5-13,19,21H,14-15H2,1-4H3,(H,28,35)/t19-,21?/m0/s1
• InChIKey: IIKJVRULYNTSPR-ZQRQZVKFSA-N
• XLogP: 3.07
• TPSA: 145.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 1-O-methyl (5S)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanedioate?

The IUPAC name of 6-O-benzyl 1-O-methyl (5S)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanedioate (CID 11192167) is 6-O-benzyl 1-O-methyl (5S)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanedioate.

What is the SMILES notation for 6-O-benzyl 1-O-methyl (5S)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanedioate?

The canonical SMILES for 6-O-benzyl 1-O-methyl (5S)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanedioate is COC(=O)C(SN1C(=O)c2ccccc2C1=O)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of 6-O-benzyl 1-O-methyl (5S)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanedioate?

The InChIKey is IIKJVRULYNTSPR-ZQRQZVKFSA-N. The full InChI is InChI=1S/C27H28N2O9S/c1-27(2,3)38-26(35)28-19(24(33)37-15-16-10-6-5-7-11-16)14-20(30)21(25(34)36-4)39-29-22(31)17-12-8-9-13-18(17)23(29)32/h5-13,19,21H,14-15H2,1-4H3,(H,28,35)/t19-,21?/m0/s1.

What are the key properties of 6-O-benzyl 1-O-methyl (5S)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanedioate?

6-O-benzyl 1-O-methyl (5S)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanedioate has a molecular weight of 556.59 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-benzyl 1-O-methyl (5S)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanedioate is sourced from PubChem (CID 11192167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).