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

C41H68N12O6 — CID 170521855

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

3-[[2-amino-1-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethyl]amino]-3-[[6-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]propanamide (PubChem CID 170521855) has the molecular formula C41H68N12O6 and a molecular weight of 825.07 g/mol. Its IUPAC name is 3-[[2-amino-1-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethyl]amino]-3-[[6-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]propanamide.

Molecular Properties

• Compound Name: 3-[[2-amino-1-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethyl]amino]-3-[[6-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]propanamide
• PubChem CID: 170521855
• Molecular Formula: C41H68N12O6
• Molecular Weight: 825.07 g/mol
• Exact Mass: 824.54
• IUPAC Name: 3-[[2-amino-1-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethyl]amino]-3-[[6-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]propanamide
• SMILES: CN1CCN([C@@H]2CCCN(C(CN)NC(CC(N)=O)NC3CCC(C4CCN(CC5CN(C6CCC7C(=O)N([C@@H]8CCC(=O)NC8=O)C(=O)C7C6)C5)CC4)NC3)C2)C1=O
• InChI: InChI=1S/C41H68N12O6/c1-48-15-16-52(41(48)59)29-3-2-12-50(24-29)36(19-42)46-35(18-34(43)54)45-27-4-7-32(44-20-27)26-10-13-49(14-11-26)21-25-22-51(23-25)28-5-6-30-31(17-28)40(58)53(39(30)57)33-8-9-37(55)47-38(33)56/h25-33,35-36,44-46H,2-24,42H2,1H3,(H2,43,54)(H,47,55,56)/t27?,28?,29-,30?,31?,32?,33-,35?,36?/m1/s1
• InChIKey: VWENBKFYLHRNJR-ZEXRMSJTSA-N
• XLogP: -1.79
• TPSA: 222.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.07
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 3-[[2-amino-1-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethyl]amino]-3-[[6-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]propanamide (CID 170521855) is 3-[[2-amino-1-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethyl]amino]-3-[[6-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]propanamide.

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

The canonical SMILES for 3-[[2-amino-1-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethyl]amino]-3-[[6-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]propanamide is CN1CCN([C@@H]2CCCN(C(CN)NC(CC(N)=O)NC3CCC(C4CCN(CC5CN(C6CCC7C(=O)N([C@@H]8CCC(=O)NC8=O)C(=O)C7C6)C5)CC4)NC3)C2)C1=O.

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

The InChIKey is VWENBKFYLHRNJR-ZEXRMSJTSA-N. The full InChI is InChI=1S/C41H68N12O6/c1-48-15-16-52(41(48)59)29-3-2-12-50(24-29)36(19-42)46-35(18-34(43)54)45-27-4-7-32(44-20-27)26-10-13-49(14-11-26)21-25-22-51(23-25)28-5-6-30-31(17-28)40(58)53(39(30)57)33-8-9-37(55)47-38(33)56/h25-33,35-36,44-46H,2-24,42H2,1H3,(H2,43,54)(H,47,55,56)/t27?,28?,29-,30?,31?,32?,33-,35?,36?/m1/s1.

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

3-[[2-amino-1-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethyl]amino]-3-[[6-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]propanamide has a molecular weight of 825.07 g/mol, XLogP of -1.79, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-1-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]ethyl]amino]-3-[[6-[1-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]piperidin-3-yl]amino]propanamide is sourced from PubChem (CID 170521855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).