2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C39H62N4O12SSi2 — CID 137326877

About 2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 137326877) has the molecular formula C39H62N4O12SSi2 and a molecular weight of 867.18 g/mol. Its IUPAC name is 2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

• Compound Name: 2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
• PubChem CID: 137326877
• Molecular Formula: C39H62N4O12SSi2
• Molecular Weight: 867.18 g/mol
• Exact Mass: 866.36
• IUPAC Name: 2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
• SMILES: Cc1cn([C@@H]2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCOC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1=O
• InChI: InChI=1S/C39H62N4O12SSi2/c1-25(2)30(41-35(46)51-22-27-17-15-14-16-18-27)34(45)50-20-19-42-32(44)26(3)21-43(36(42)47)33-31(54-58(12,13)38(7,8)9)39(28(40)24-56(48,49)55-39)29(53-33)23-52-57(10,11)37(4,5)6/h14-18,21,24-25,29-31,33H,19-20,22-23,40H2,1-13H3,(H,41,46)/t29?,30-,31-,33+,39?/m0/s1
• InChIKey: OBVFQIWBVVIYME-NDEQQWIKSA-N
• XLogP: 5.02
• TPSA: 205.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.18
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?

The IUPAC name of 2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 137326877) is 2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

What is the SMILES notation for 2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?

The canonical SMILES for 2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is Cc1cn([C@@H]2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCOC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1=O.

What is the InChIKey of 2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?

The InChIKey is OBVFQIWBVVIYME-NDEQQWIKSA-N. The full InChI is InChI=1S/C39H62N4O12SSi2/c1-25(2)30(41-35(46)51-22-27-17-15-14-16-18-27)34(45)50-20-19-42-32(44)26(3)21-43(36(42)47)33-31(54-58(12,13)38(7,8)9)39(28(40)24-56(48,49)55-39)29(53-33)23-52-57(10,11)37(4,5)6/h14-18,21,24-25,29-31,33H,19-20,22-23,40H2,1-13H3,(H,41,46)/t29?,30-,31-,33+,39?/m0/s1.

What are the key properties of 2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?

2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 867.18 g/mol, XLogP of 5.02, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 137326877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).