[(S)-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[(2R,5R,6S)-5-[(4-methoxyphenoxy)methyl]-1,4-dimethyl-3-oxo-6-phenylmethoxy-1,4-diazepan-2-yl]methyl] acetate

C45H68N4O11Si2 — CID 57337613

About [(S)-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[(2R,5R,6S)-5-[(4-methoxyphenoxy)methyl]-1,4-dimethyl-3-oxo-6-phenylmethoxy-1,4-diazepan-2-yl]methyl] acetate

[(S)-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[(2R,5R,6S)-5-[(4-methoxyphenoxy)methyl]-1,4-dimethyl-3-oxo-6-phenylmethoxy-1,4-diazepan-2-yl]methyl] acetate (PubChem CID 57337613) has the molecular formula C45H68N4O11Si2 and a molecular weight of 897.23 g/mol. Its IUPAC name is [(S)-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[(2R,5R,6S)-5-[(4-methoxyphenoxy)methyl]-1,4-dimethyl-3-oxo-6-phenylmethoxy-1,4-diazepan-2-yl]methyl] acetate.

Molecular Properties

• Compound Name: [(S)-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[(2R,5R,6S)-5-[(4-methoxyphenoxy)methyl]-1,4-dimethyl-3-oxo-6-phenylmethoxy-1,4-diazepan-2-yl]methyl] acetate
• PubChem CID: 57337613
• Molecular Formula: C45H68N4O11Si2
• Molecular Weight: 897.23 g/mol
• Exact Mass: 896.44
• IUPAC Name: [(S)-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[(2R,5R,6S)-5-[(4-methoxyphenoxy)methyl]-1,4-dimethyl-3-oxo-6-phenylmethoxy-1,4-diazepan-2-yl]methyl] acetate
• SMILES: COc1ccc(OC[C@@H]2[C@@H](OCc3ccccc3)CN(C)[C@H]([C@H](OC(C)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)C(=O)N2C)cc1
• InChI: InChI=1S/C45H68N4O11Si2/c1-29(50)57-37(36-41(52)48(9)33(28-55-32-22-20-31(54-10)21-23-32)34(26-47(36)8)56-27-30-18-16-15-17-19-30)38-39(59-61(11,12)44(2,3)4)40(60-62(13,14)45(5,6)7)42(58-38)49-25-24-35(51)46-43(49)53/h15-25,33-34,36-40,42H,26-28H2,1-14H3,(H,46,51,53)/t33-,34+,36-,37+,38-,39-,40-,42-/m1/s1
• InChIKey: KXZCIELKAHWGJM-MHEYHHDOSA-N
• XLogP: 5.96
• TPSA: 160.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.23
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[(2R,5R,6S)-5-[(4-methoxyphenoxy)methyl]-1,4-dimethyl-3-oxo-6-phenylmethoxy-1,4-diazepan-2-yl]methyl] acetate?

The IUPAC name of [(S)-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[(2R,5R,6S)-5-[(4-methoxyphenoxy)methyl]-1,4-dimethyl-3-oxo-6-phenylmethoxy-1,4-diazepan-2-yl]methyl] acetate (CID 57337613) is [(S)-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[(2R,5R,6S)-5-[(4-methoxyphenoxy)methyl]-1,4-dimethyl-3-oxo-6-phenylmethoxy-1,4-diazepan-2-yl]methyl] acetate.

What is the SMILES notation for [(S)-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[(2R,5R,6S)-5-[(4-methoxyphenoxy)methyl]-1,4-dimethyl-3-oxo-6-phenylmethoxy-1,4-diazepan-2-yl]methyl] acetate?

The canonical SMILES for [(S)-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[(2R,5R,6S)-5-[(4-methoxyphenoxy)methyl]-1,4-dimethyl-3-oxo-6-phenylmethoxy-1,4-diazepan-2-yl]methyl] acetate is COc1ccc(OC[C@@H]2[C@@H](OCc3ccccc3)CN(C)[C@H]([C@H](OC(C)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)C(=O)N2C)cc1.

What is the InChIKey of [(S)-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[(2R,5R,6S)-5-[(4-methoxyphenoxy)methyl]-1,4-dimethyl-3-oxo-6-phenylmethoxy-1,4-diazepan-2-yl]methyl] acetate?

The InChIKey is KXZCIELKAHWGJM-MHEYHHDOSA-N. The full InChI is InChI=1S/C45H68N4O11Si2/c1-29(50)57-37(36-41(52)48(9)33(28-55-32-22-20-31(54-10)21-23-32)34(26-47(36)8)56-27-30-18-16-15-17-19-30)38-39(59-61(11,12)44(2,3)4)40(60-62(13,14)45(5,6)7)42(58-38)49-25-24-35(51)46-43(49)53/h15-25,33-34,36-40,42H,26-28H2,1-14H3,(H,46,51,53)/t33-,34+,36-,37+,38-,39-,40-,42-/m1/s1.

What are the key properties of [(S)-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[(2R,5R,6S)-5-[(4-methoxyphenoxy)methyl]-1,4-dimethyl-3-oxo-6-phenylmethoxy-1,4-diazepan-2-yl]methyl] acetate?

[(S)-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[(2R,5R,6S)-5-[(4-methoxyphenoxy)methyl]-1,4-dimethyl-3-oxo-6-phenylmethoxy-1,4-diazepan-2-yl]methyl] acetate has a molecular weight of 897.23 g/mol, XLogP of 5.96, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[(2R,5R,6S)-5-[(4-methoxyphenoxy)methyl]-1,4-dimethyl-3-oxo-6-phenylmethoxy-1,4-diazepan-2-yl]methyl] acetate is sourced from PubChem (CID 57337613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).