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

C28H50N4O9SSi2 — CID 11308410

IUPAC3-[[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-yl]amino]propanamide
SMILESCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3NCCC(N)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C28H50N4O9SSi2/c1-18-15-32(25(35)31(8)23(18)34)24-22(40-44(11,12)27(5,6)7)28(20(39-24)16-38-43(9,10)26(2,3)4)19(17-42(36,37)41-28)30-14-13-21(29)33/h15,17,20,22,24,30H,13-14,16H2,1-12H3,(H2,29,33)/t20-,22+,24-,28-/m1/s1
InChIKeySACLIFVLXIJVKJ-ZXAUVLDCSA-N
MW674.97 g/mol
LogP2.57
Rot. Bonds10

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

3-[[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-yl]amino]propanamide (PubChem CID 11308410) has the molecular formula C28H50N4O9SSi2 and a molecular weight of 674.97 g/mol. Its IUPAC name is 3-[[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-yl]amino]propanamide.

Molecular Properties

Compound Name3-[[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-yl]amino]propanamide
PubChem CID11308410
Molecular FormulaC28H50N4O9SSi2
Molecular Weight674.97 g/mol
Exact Mass674.28
IUPAC Name3-[[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-yl]amino]propanamide
SMILESCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3NCCC(N)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C28H50N4O9SSi2/c1-18-15-32(25(35)31(8)23(18)34)24-22(40-44(11,12)27(5,6)7)28(20(39-24)16-38-43(9,10)26(2,3)4)19(17-42(36,37)41-28)30-14-13-21(29)33/h15,17,20,22,24,30H,13-14,16H2,1-12H3,(H2,29,33)/t20-,22+,24-,28-/m1/s1
InChIKeySACLIFVLXIJVKJ-ZXAUVLDCSA-N
XLogP2.57
TPSA170.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.97
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-yl]amino]propanamide?
The IUPAC name of 3-[[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-yl]amino]propanamide (CID 11308410) is 3-[[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-yl]amino]propanamide.
What is the SMILES notation for 3-[[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-yl]amino]propanamide?
The canonical SMILES for 3-[[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-yl]amino]propanamide is Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3NCCC(N)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O.
What is the InChIKey of 3-[[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-yl]amino]propanamide?
The InChIKey is SACLIFVLXIJVKJ-ZXAUVLDCSA-N. The full InChI is InChI=1S/C28H50N4O9SSi2/c1-18-15-32(25(35)31(8)23(18)34)24-22(40-44(11,12)27(5,6)7)28(20(39-24)16-38-43(9,10)26(2,3)4)19(17-42(36,37)41-28)30-14-13-21(29)33/h15,17,20,22,24,30H,13-14,16H2,1-12H3,(H2,29,33)/t20-,22+,24-,28-/m1/s1.
What are the key properties of 3-[[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-yl]amino]propanamide?
3-[[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-yl]amino]propanamide has a molecular weight of 674.97 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-yl]amino]propanamide is sourced from PubChem (CID 11308410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).