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

C53H66N10O9 — CID 170007162

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

N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide (PubChem CID 170007162) has the molecular formula C53H66N10O9 and a molecular weight of 987.17 g/mol. Its IUPAC name is N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide
• PubChem CID: 170007162
• Molecular Formula: C53H66N10O9
• Molecular Weight: 987.17 g/mol
• Exact Mass: 986.50
• IUPAC Name: N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[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(OCCCCCCOCCOCCOCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)c2)CCNCC1)c1ccncc1
• InChI: InChI=1S/C53H66N10O9/c1-36(58-49(66)39-10-6-11-40(33-39)62-53(20-24-57-25-21-53)52(55)61-48(54)37-17-22-56-23-18-37)38-9-7-12-41(34-38)72-27-5-3-2-4-26-69-29-31-71-32-30-70-28-19-47(65)59-44-14-8-13-42-43(44)35-63(51(42)68)45-15-16-46(64)60-50(45)67/h6-14,17-18,22-23,33-34,36,45,57,62H,2-5,15-16,19-21,24-32,35H2,1H3,(H,58,66)(H,59,65)(H3,54,55,61)(H,60,64,67)/t36-,45?/m1/s1
• InChIKey: DEZIJRVRXNRZPI-LUKFXZHXSA-N
• XLogP: 5.27
• TPSA: 260.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	987.17
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	7
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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide?

The IUPAC name of N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide (CID 170007162) is N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide.

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

The canonical SMILES for N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[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(OCCCCCCOCCOCCOCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)c2)CCNCC1)c1ccncc1.

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

The InChIKey is DEZIJRVRXNRZPI-LUKFXZHXSA-N. The full InChI is InChI=1S/C53H66N10O9/c1-36(58-49(66)39-10-6-11-40(33-39)62-53(20-24-57-25-21-53)52(55)61-48(54)37-17-22-56-23-18-37)38-9-7-12-41(34-38)72-27-5-3-2-4-26-69-29-31-71-32-30-70-28-19-47(65)59-44-14-8-13-42-43(44)35-63(51(42)68)45-15-16-46(64)60-50(45)67/h6-14,17-18,22-23,33-34,36,45,57,62H,2-5,15-16,19-21,24-32,35H2,1H3,(H,58,66)(H,59,65)(H3,54,55,61)(H,60,64,67)/t36-,45?/m1/s1.

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

N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide has a molecular weight of 987.17 g/mol, XLogP of 5.27, 26 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[6-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[4-[N'-(pyridine-4-carboximidoyl)carbamimidoyl]piperidin-4-yl]amino]benzamide is sourced from PubChem (CID 170007162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).