3-amino-3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-2-[2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethylamino]propanamide

C43H71N11O6 — CID 168851435

About 3-amino-3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-2-[2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethylamino]propanamide

3-amino-3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-2-[2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethylamino]propanamide (PubChem CID 168851435) has the molecular formula C43H71N11O6 and a molecular weight of 838.11 g/mol. Its IUPAC name is 3-amino-3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-2-[2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethylamino]propanamide.

Molecular Properties

• Compound Name: 3-amino-3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-2-[2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethylamino]propanamide
• PubChem CID: 168851435
• Molecular Formula: C43H71N11O6
• Molecular Weight: 838.11 g/mol
• Exact Mass: 837.56
• IUPAC Name: 3-amino-3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-2-[2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethylamino]propanamide
• SMILES: CN1CCN([C@@H]2CCCN(CCNC(C(N)=O)C(N)NC3CCC(C4CCN(CC5CC(NC6CCCC7C(=O)N([C@@H]8CCC(=O)NC8=O)C(=O)C67)C5)CC4)CC3)C2)C1=O
• InChI: InChI=1S/C43H71N11O6/c1-50-20-21-53(43(50)60)31-4-3-16-51(25-31)19-15-46-37(39(45)56)38(44)48-29-9-7-27(8-10-29)28-13-17-52(18-14-28)24-26-22-30(23-26)47-33-6-2-5-32-36(33)42(59)54(41(32)58)34-11-12-35(55)49-40(34)57/h26-34,36-38,46-48H,2-25,44H2,1H3,(H2,45,56)(H,49,55,57)/t26?,27?,29?,30?,31-,32?,33?,34-,36?,37?,38?/m1/s1
• InChIKey: DGHJXTKDKRLNKM-XXZOXURQSA-N
• XLogP: -0.27
• TPSA: 218.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.11
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-2-[2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethylamino]propanamide?

The IUPAC name of 3-amino-3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-2-[2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethylamino]propanamide (CID 168851435) is 3-amino-3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-2-[2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethylamino]propanamide.

What is the SMILES notation for 3-amino-3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-2-[2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethylamino]propanamide?

The canonical SMILES for 3-amino-3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-2-[2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethylamino]propanamide is CN1CCN([C@@H]2CCCN(CCNC(C(N)=O)C(N)NC3CCC(C4CCN(CC5CC(NC6CCCC7C(=O)N([C@@H]8CCC(=O)NC8=O)C(=O)C67)C5)CC4)CC3)C2)C1=O.

What is the InChIKey of 3-amino-3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-2-[2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethylamino]propanamide?

The InChIKey is DGHJXTKDKRLNKM-XXZOXURQSA-N. The full InChI is InChI=1S/C43H71N11O6/c1-50-20-21-53(43(50)60)31-4-3-16-51(25-31)19-15-46-37(39(45)56)38(44)48-29-9-7-27(8-10-29)28-13-17-52(18-14-28)24-26-22-30(23-26)47-33-6-2-5-32-36(33)42(59)54(41(32)58)34-11-12-35(55)49-40(34)57/h26-34,36-38,46-48H,2-25,44H2,1H3,(H2,45,56)(H,49,55,57)/t26?,27?,29?,30?,31-,32?,33?,34-,36?,37?,38?/m1/s1.

What are the key properties of 3-amino-3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-2-[2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethylamino]propanamide?

3-amino-3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-2-[2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethylamino]propanamide has a molecular weight of 838.11 g/mol, XLogP of -0.27, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-3-[[4-[1-[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]cyclobutyl]methyl]piperidin-4-yl]cyclohexyl]amino]-2-[2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethylamino]propanamide is sourced from PubChem (CID 168851435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).