N-(1,5-dioxopentan-2-yl)-2-formyl-6-[2-[2-[7-[4-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]ethoxy]ethylamino]-N-methylbenzamide

C56H61N7O7 — CID 164592215

About N-(1,5-dioxopentan-2-yl)-2-formyl-6-[2-[2-[7-[4-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]ethoxy]ethylamino]-N-methylbenzamide

N-(1,5-dioxopentan-2-yl)-2-formyl-6-[2-[2-[7-[4-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]ethoxy]ethylamino]-N-methylbenzamide (PubChem CID 164592215) has the molecular formula C56H61N7O7 and a molecular weight of 944.15 g/mol. Its IUPAC name is N-(1,5-dioxopentan-2-yl)-2-formyl-6-[2-[2-[7-[4-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]ethoxy]ethylamino]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-(1,5-dioxopentan-2-yl)-2-formyl-6-[2-[2-[7-[4-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]ethoxy]ethylamino]-N-methylbenzamide
• PubChem CID: 164592215
• Molecular Formula: C56H61N7O7
• Molecular Weight: 944.15 g/mol
• Exact Mass: 943.46
• IUPAC Name: N-(1,5-dioxopentan-2-yl)-2-formyl-6-[2-[2-[7-[4-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]ethoxy]ethylamino]-N-methylbenzamide
• SMILES: [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccc(C#CCCCCC(=O)NCCOCCNc4cccc(C=O)c4C(=O)N(C)C(C=O)CCC=O)cc3)c2ncn1C1CCC(O)CC1
• InChI: InChI=1S/C56H61N7O7/c1-61(46(38-66)20-13-33-64)56(69)50-44(37-65)19-12-21-48(50)58-31-34-70-35-32-59-49(68)22-11-3-2-6-14-40-23-25-41(26-24-40)36-62-53(43-17-9-5-10-18-43)51(42-15-7-4-8-16-42)52-54(57)63(39-60-55(52)62)45-27-29-47(67)30-28-45/h4-5,7-10,12,15-19,21,23-26,33,37-39,45-47,57-58,67H,2-3,11,13,20,22,27-32,34-36H2,1H3,(H,59,68)/b57-54-
• InChIKey: NCGLBCFNSXBUAL-ZOXPJAIISA-N
• XLogP: 7.76
• TPSA: 188.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.15
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dioxopentan-2-yl)-2-formyl-6-[2-[2-[7-[4-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]ethoxy]ethylamino]-N-methylbenzamide?

The IUPAC name of N-(1,5-dioxopentan-2-yl)-2-formyl-6-[2-[2-[7-[4-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]ethoxy]ethylamino]-N-methylbenzamide (CID 164592215) is N-(1,5-dioxopentan-2-yl)-2-formyl-6-[2-[2-[7-[4-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]ethoxy]ethylamino]-N-methylbenzamide.

What is the SMILES notation for N-(1,5-dioxopentan-2-yl)-2-formyl-6-[2-[2-[7-[4-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]ethoxy]ethylamino]-N-methylbenzamide?

The canonical SMILES for N-(1,5-dioxopentan-2-yl)-2-formyl-6-[2-[2-[7-[4-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]ethoxy]ethylamino]-N-methylbenzamide is [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccc(C#CCCCCC(=O)NCCOCCNc4cccc(C=O)c4C(=O)N(C)C(C=O)CCC=O)cc3)c2ncn1C1CCC(O)CC1.

What is the InChIKey of N-(1,5-dioxopentan-2-yl)-2-formyl-6-[2-[2-[7-[4-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]ethoxy]ethylamino]-N-methylbenzamide?

The InChIKey is NCGLBCFNSXBUAL-ZOXPJAIISA-N. The full InChI is InChI=1S/C56H61N7O7/c1-61(46(38-66)20-13-33-64)56(69)50-44(37-65)19-12-21-48(50)58-31-34-70-35-32-59-49(68)22-11-3-2-6-14-40-23-25-41(26-24-40)36-62-53(43-17-9-5-10-18-43)51(42-15-7-4-8-16-42)52-54(57)63(39-60-55(52)62)45-27-29-47(67)30-28-45/h4-5,7-10,12,15-19,21,23-26,33,37-39,45-47,57-58,67H,2-3,11,13,20,22,27-32,34-36H2,1H3,(H,59,68)/b57-54-.

What are the key properties of N-(1,5-dioxopentan-2-yl)-2-formyl-6-[2-[2-[7-[4-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]ethoxy]ethylamino]-N-methylbenzamide?

N-(1,5-dioxopentan-2-yl)-2-formyl-6-[2-[2-[7-[4-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]ethoxy]ethylamino]-N-methylbenzamide has a molecular weight of 944.15 g/mol, XLogP of 7.76, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dioxopentan-2-yl)-2-formyl-6-[2-[2-[7-[4-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]ethoxy]ethylamino]-N-methylbenzamide is sourced from PubChem (CID 164592215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).