3-[[1-amino-4-[2-aminoethyl-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]amino]butyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide

C39H66N12O6 — CID 168851425

About 3-[[1-amino-4-[2-aminoethyl-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]amino]butyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide

3-[[1-amino-4-[2-aminoethyl-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]amino]butyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide (PubChem CID 168851425) has the molecular formula C39H66N12O6 and a molecular weight of 799.03 g/mol. Its IUPAC name is 3-[[1-amino-4-[2-aminoethyl-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]amino]butyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-amino-4-[2-aminoethyl-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]amino]butyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide
• PubChem CID: 168851425
• Molecular Formula: C39H66N12O6
• Molecular Weight: 799.03 g/mol
• Exact Mass: 798.52
• IUPAC Name: 3-[[1-amino-4-[2-aminoethyl-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]amino]butyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide
• SMILES: CN1CCN([C@@H]2CCCN(C3CNC(C(N)=O)C(NC(N)CCCN(CCN)C[C@H]4CCN(C5CCC6C(=O)N([C@@H]7CCC(=O)NC7=O)C(=O)C6C5)C4)C3)C2)C1=O
• InChI: InChI=1S/C39H66N12O6/c1-46-16-17-50(39(46)57)26-4-2-13-48(23-26)27-19-30(34(35(42)53)43-20-27)44-32(41)5-3-12-47(15-11-40)21-24-10-14-49(22-24)25-6-7-28-29(18-25)38(56)51(37(28)55)31-8-9-33(52)45-36(31)54/h24-32,34,43-44H,2-23,40-41H2,1H3,(H2,42,53)(H,45,52,54)/t24-,25?,26-,27?,28?,29?,30?,31-,32?,34?/m1/s1
• InChIKey: VCLYIFPKJNNTRQ-LEMCTANOSA-N
• XLogP: -2.40
• TPSA: 236.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.03
LogP ≤ 5	-2.40
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-[[1-amino-4-[2-aminoethyl-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]amino]butyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide?

The IUPAC name of 3-[[1-amino-4-[2-aminoethyl-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]amino]butyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide (CID 168851425) is 3-[[1-amino-4-[2-aminoethyl-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]amino]butyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide.

What is the SMILES notation for 3-[[1-amino-4-[2-aminoethyl-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]amino]butyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide?

The canonical SMILES for 3-[[1-amino-4-[2-aminoethyl-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]amino]butyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide is CN1CCN([C@@H]2CCCN(C3CNC(C(N)=O)C(NC(N)CCCN(CCN)C[C@H]4CCN(C5CCC6C(=O)N([C@@H]7CCC(=O)NC7=O)C(=O)C6C5)C4)C3)C2)C1=O.

What is the InChIKey of 3-[[1-amino-4-[2-aminoethyl-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]amino]butyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide?

The InChIKey is VCLYIFPKJNNTRQ-LEMCTANOSA-N. The full InChI is InChI=1S/C39H66N12O6/c1-46-16-17-50(39(46)57)26-4-2-13-48(23-26)27-19-30(34(35(42)53)43-20-27)44-32(41)5-3-12-47(15-11-40)21-24-10-14-49(22-24)25-6-7-28-29(18-25)38(56)51(37(28)55)31-8-9-33(52)45-36(31)54/h24-32,34,43-44H,2-23,40-41H2,1H3,(H2,42,53)(H,45,52,54)/t24-,25?,26-,27?,28?,29?,30?,31-,32?,34?/m1/s1.

What are the key properties of 3-[[1-amino-4-[2-aminoethyl-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]amino]butyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide?

3-[[1-amino-4-[2-aminoethyl-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]amino]butyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide has a molecular weight of 799.03 g/mol, XLogP of -2.40, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-amino-4-[2-aminoethyl-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]pyrrolidin-3-yl]methyl]amino]butyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]piperidine-2-carboxamide is sourced from PubChem (CID 168851425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).