N-[(1R)-1-[3-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide

C55H70N10O9 — CID 170006776

About N-[(1R)-1-[3-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide

N-[(1R)-1-[3-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide (PubChem CID 170006776) has the molecular formula C55H70N10O9 and a molecular weight of 1015.23 g/mol. Its IUPAC name is N-[(1R)-1-[3-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide
• PubChem CID: 170006776
• Molecular Formula: C55H70N10O9
• Molecular Weight: 1015.23 g/mol
• Exact Mass: 1014.53
• IUPAC Name: N-[(1R)-1-[3-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide
• SMILES: [H]/N=C(/N=C(\N)C1(Nc2cccc(C(=O)N[C@H](C)c3cccc(OCCCCCCOCCOCCOCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)c2)CCN(C)CC1)c1ccncc1
• InChI: InChI=1S/C55H70N10O9/c1-38(59-51(68)41-12-7-13-42(35-41)63-55(22-26-64(2)27-23-55)54(57)62-50(56)39-20-24-58-25-21-39)40-11-8-14-43(36-40)74-30-6-4-3-5-28-71-31-33-73-34-32-72-29-10-17-48(66)60-46-16-9-15-44-45(46)37-65(53(44)70)47-18-19-49(67)61-52(47)69/h7-9,11-16,20-21,24-25,35-36,38,47,63H,3-6,10,17-19,22-23,26-34,37H2,1-2H3,(H,59,68)(H,60,66)(H3,56,57,62)(H,61,67,69)/t38-,47?/m1/s1
• InChIKey: JCDSRGRUHWOYIB-UYXZRLLXSA-N
• XLogP: 6.00
• TPSA: 251.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1015.23
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide?

The IUPAC name of N-[(1R)-1-[3-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide (CID 170006776) is N-[(1R)-1-[3-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide.

What is the SMILES notation for N-[(1R)-1-[3-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide?

The canonical SMILES for N-[(1R)-1-[3-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide is [H]/N=C(/N=C(\N)C1(Nc2cccc(C(=O)N[C@H](C)c3cccc(OCCCCCCOCCOCCOCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)c2)CCN(C)CC1)c1ccncc1.

What is the InChIKey of N-[(1R)-1-[3-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide?

The InChIKey is JCDSRGRUHWOYIB-UYXZRLLXSA-N. The full InChI is InChI=1S/C55H70N10O9/c1-38(59-51(68)41-12-7-13-42(35-41)63-55(22-26-64(2)27-23-55)54(57)62-50(56)39-20-24-58-25-21-39)40-11-8-14-43(36-40)74-30-6-4-3-5-28-71-31-33-73-34-32-72-29-10-17-48(66)60-46-16-9-15-44-45(46)37-65(53(44)70)47-18-19-49(67)61-52(47)69/h7-9,11-16,20-21,24-25,35-36,38,47,63H,3-6,10,17-19,22-23,26-34,37H2,1-2H3,(H,59,68)(H,60,66)(H3,56,57,62)(H,61,67,69)/t38-,47?/m1/s1.

What are the key properties of N-[(1R)-1-[3-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide?

N-[(1R)-1-[3-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide has a molecular weight of 1015.23 g/mol, XLogP of 6.00, 27 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[6-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-methyl-4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide is sourced from PubChem (CID 170006776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).