3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide

C37H39N5O8 — CID 11115100

About 3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide

3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide (PubChem CID 11115100) has the molecular formula C37H39N5O8 and a molecular weight of 681.75 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide
• PubChem CID: 11115100
• Molecular Formula: C37H39N5O8
• Molecular Weight: 681.75 g/mol
• Exact Mass: 681.28
• IUPAC Name: 3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccc(OC)cc2)c2cccc(C(=O)NCCn3ccnc3)c2)cc1
• InChI: InChI=1S/C37H39N5O8/c1-24-21-42(36(46)40-34(24)44)33-20-31(43)32(50-33)22-49-37(26-7-11-29(47-2)12-8-26,27-9-13-30(48-3)14-10-27)28-6-4-5-25(19-28)35(45)39-16-18-41-17-15-38-23-41/h4-15,17,19,21,23,31-33,43H,16,18,20,22H2,1-3H3,(H,39,45)(H,40,44,46)/t31-,32+,33+/m0/s1
• InChIKey: CYCQYSQIDNJRHV-WIHCDAFUSA-N
• XLogP: 3.15
• TPSA: 158.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.75
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide?

The IUPAC name of 3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide (CID 11115100) is 3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide.

What is the SMILES notation for 3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide?

The canonical SMILES for 3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccc(OC)cc2)c2cccc(C(=O)NCCn3ccnc3)c2)cc1.

What is the InChIKey of 3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide?

The InChIKey is CYCQYSQIDNJRHV-WIHCDAFUSA-N. The full InChI is InChI=1S/C37H39N5O8/c1-24-21-42(36(46)40-34(24)44)33-20-31(43)32(50-33)22-49-37(26-7-11-29(47-2)12-8-26,27-9-13-30(48-3)14-10-27)28-6-4-5-25(19-28)35(45)39-16-18-41-17-15-38-23-41/h4-15,17,19,21,23,31-33,43H,16,18,20,22H2,1-3H3,(H,39,45)(H,40,44,46)/t31-,32+,33+/m0/s1.

What are the key properties of 3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide?

3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide has a molecular weight of 681.75 g/mol, XLogP of 3.15, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(4-methoxyphenyl)methyl]-N-(2-imidazol-1-ylethyl)benzamide is sourced from PubChem (CID 11115100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).