3-[[(3R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1-oxo-3H-isoindol-4-yl]amino]propyl methanesulfonate

C28H40N4O8S — CID 170701934

About 3-[[(3R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1-oxo-3H-isoindol-4-yl]amino]propyl methanesulfonate

3-[[(3R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1-oxo-3H-isoindol-4-yl]amino]propyl methanesulfonate (PubChem CID 170701934) has the molecular formula C28H40N4O8S and a molecular weight of 592.72 g/mol. Its IUPAC name is 3-[[(3R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1-oxo-3H-isoindol-4-yl]amino]propyl methanesulfonate.

Molecular Properties

• Compound Name: 3-[[(3R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1-oxo-3H-isoindol-4-yl]amino]propyl methanesulfonate
• PubChem CID: 170701934
• Molecular Formula: C28H40N4O8S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.26
• IUPAC Name: 3-[[(3R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1-oxo-3H-isoindol-4-yl]amino]propyl methanesulfonate
• SMILES: CC(C)(C)OC(=O)NC1CCC([C@@H]2c3c(NCCCOS(C)(=O)=O)cccc3C(=O)N2[C@@H]2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C28H40N4O8S/c1-28(2,3)40-27(36)30-18-11-9-17(10-12-18)24-23-19(26(35)32(24)21-13-14-22(33)31-25(21)34)7-5-8-20(23)29-15-6-16-39-41(4,37)38/h5,7-8,17-18,21,24,29H,6,9-16H2,1-4H3,(H,30,36)(H,31,33,34)/t17?,18?,21-,24-/m1/s1
• InChIKey: OYWKZZXHEHHMOR-RIHBUBRSSA-N
• XLogP: 2.85
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1-oxo-3H-isoindol-4-yl]amino]propyl methanesulfonate?

The IUPAC name of 3-[[(3R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1-oxo-3H-isoindol-4-yl]amino]propyl methanesulfonate (CID 170701934) is 3-[[(3R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1-oxo-3H-isoindol-4-yl]amino]propyl methanesulfonate.

What is the SMILES notation for 3-[[(3R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1-oxo-3H-isoindol-4-yl]amino]propyl methanesulfonate?

The canonical SMILES for 3-[[(3R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1-oxo-3H-isoindol-4-yl]amino]propyl methanesulfonate is CC(C)(C)OC(=O)NC1CCC([C@@H]2c3c(NCCCOS(C)(=O)=O)cccc3C(=O)N2[C@@H]2CCC(=O)NC2=O)CC1.

What is the InChIKey of 3-[[(3R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1-oxo-3H-isoindol-4-yl]amino]propyl methanesulfonate?

The InChIKey is OYWKZZXHEHHMOR-RIHBUBRSSA-N. The full InChI is InChI=1S/C28H40N4O8S/c1-28(2,3)40-27(36)30-18-11-9-17(10-12-18)24-23-19(26(35)32(24)21-13-14-22(33)31-25(21)34)7-5-8-20(23)29-15-6-16-39-41(4,37)38/h5,7-8,17-18,21,24,29H,6,9-16H2,1-4H3,(H,30,36)(H,31,33,34)/t17?,18?,21-,24-/m1/s1.

What are the key properties of 3-[[(3R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1-oxo-3H-isoindol-4-yl]amino]propyl methanesulfonate?

3-[[(3R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1-oxo-3H-isoindol-4-yl]amino]propyl methanesulfonate has a molecular weight of 592.72 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1-oxo-3H-isoindol-4-yl]amino]propyl methanesulfonate is sourced from PubChem (CID 170701934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).