[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)oxan-2-yl]methyl 6-(4-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxyphenyl)-6-(4-methylphenyl)-4-oxohexanoate

C58H37N3O7 — CID 158935367

About [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)oxan-2-yl]methyl 6-(4-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxyphenyl)-6-(4-methylphenyl)-4-oxohexanoate

[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)oxan-2-yl]methyl 6-(4-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxyphenyl)-6-(4-methylphenyl)-4-oxohexanoate (PubChem CID 158935367) has the molecular formula C58H37N3O7 and a molecular weight of 887.95 g/mol. Its IUPAC name is [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)oxan-2-yl]methyl 6-(4-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxyphenyl)-6-(4-methylphenyl)-4-oxohexanoate.

Molecular Properties

• Compound Name: [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)oxan-2-yl]methyl 6-(4-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxyphenyl)-6-(4-methylphenyl)-4-oxohexanoate
• PubChem CID: 158935367
• Molecular Formula: C58H37N3O7
• Molecular Weight: 887.95 g/mol
• Exact Mass: 887.26
• IUPAC Name: [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)oxan-2-yl]methyl 6-(4-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxyphenyl)-6-(4-methylphenyl)-4-oxohexanoate
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(C(CC(=O)CCC(=O)OC[C@@H]2CCC[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C58H37N3O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43-66-51-38-35-48(36-39-51)53(47-33-31-46(2)32-34-47)44-50(62)37-40-56(63)67-45-52-29-26-30-55(68-52)61-42-41-54(60-58(61)65)59-57(64)49-27-23-22-24-28-49/h1,22-24,27-28,31-36,38-39,41-42,52-53,55H,26,29-30,37,40,44-45H2,2H3,(H,59,60,64,65)/t52-,53?,55+/m0/s1
• InChIKey: MKWYMZZPNRHSFI-PAFGKWHYSA-N
• XLogP: 5.99
• TPSA: 125.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.95
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)oxan-2-yl]methyl 6-(4-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxyphenyl)-6-(4-methylphenyl)-4-oxohexanoate?

The IUPAC name of [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)oxan-2-yl]methyl 6-(4-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxyphenyl)-6-(4-methylphenyl)-4-oxohexanoate (CID 158935367) is [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)oxan-2-yl]methyl 6-(4-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxyphenyl)-6-(4-methylphenyl)-4-oxohexanoate.

What is the SMILES notation for [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)oxan-2-yl]methyl 6-(4-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxyphenyl)-6-(4-methylphenyl)-4-oxohexanoate?

The canonical SMILES for [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)oxan-2-yl]methyl 6-(4-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxyphenyl)-6-(4-methylphenyl)-4-oxohexanoate is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(C(CC(=O)CCC(=O)OC[C@@H]2CCC[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O2)c2ccc(C)cc2)cc1.

What is the InChIKey of [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)oxan-2-yl]methyl 6-(4-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxyphenyl)-6-(4-methylphenyl)-4-oxohexanoate?

The InChIKey is MKWYMZZPNRHSFI-PAFGKWHYSA-N. The full InChI is InChI=1S/C58H37N3O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43-66-51-38-35-48(36-39-51)53(47-33-31-46(2)32-34-47)44-50(62)37-40-56(63)67-45-52-29-26-30-55(68-52)61-42-41-54(60-58(61)65)59-57(64)49-27-23-22-24-28-49/h1,22-24,27-28,31-36,38-39,41-42,52-53,55H,26,29-30,37,40,44-45H2,2H3,(H,59,60,64,65)/t52-,53?,55+/m0/s1.

What are the key properties of [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)oxan-2-yl]methyl 6-(4-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxyphenyl)-6-(4-methylphenyl)-4-oxohexanoate?

[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)oxan-2-yl]methyl 6-(4-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxyphenyl)-6-(4-methylphenyl)-4-oxohexanoate has a molecular weight of 887.95 g/mol, XLogP of 5.99, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)oxan-2-yl]methyl 6-(4-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxyphenyl)-6-(4-methylphenyl)-4-oxohexanoate is sourced from PubChem (CID 158935367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).