[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate

C30H51N3O8Si — CID 90393372

IUPAC[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate
SMILESCCCCNC(=O)CCC(=O)CCC(=O)OC1[C@@H](CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H51N3O8Si/c1-9-11-17-31-24(35)14-12-22(34)13-15-26(37)40-27-23(10-2)39-29(33-18-16-25(36)32-30(33)38)28(27)41-42(19(3)4,20(5)6)21(7)8/h16,18-21,23,27-29H,9-15,17H2,1-8H3,(H,31,35)(H,32,36,38)/t23-,27?,28+,29-/m1/s1
InChIKeyGWAYWSBSLJFAOS-VKZBBXDISA-N
MW609.84 g/mol
LogP4.36
Rot. Bonds17

About [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate

[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate (PubChem CID 90393372) has the molecular formula C30H51N3O8Si and a molecular weight of 609.84 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate
PubChem CID90393372
Molecular FormulaC30H51N3O8Si
Molecular Weight609.84 g/mol
Exact Mass609.34
IUPAC Name[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate
SMILESCCCCNC(=O)CCC(=O)CCC(=O)OC1[C@@H](CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H51N3O8Si/c1-9-11-17-31-24(35)14-12-22(34)13-15-26(37)40-27-23(10-2)39-29(33-18-16-25(36)32-30(33)38)28(27)41-42(19(3)4,20(5)6)21(7)8/h16,18-21,23,27-29H,9-15,17H2,1-8H3,(H,31,35)(H,32,36,38)/t23-,27?,28+,29-/m1/s1
InChIKeyGWAYWSBSLJFAOS-VKZBBXDISA-N
XLogP4.36
TPSA145.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.84
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate?
The IUPAC name of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate (CID 90393372) is [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate.
What is the SMILES notation for [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate?
The canonical SMILES for [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate is CCCCNC(=O)CCC(=O)CCC(=O)OC1[C@@H](CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate?
The InChIKey is GWAYWSBSLJFAOS-VKZBBXDISA-N. The full InChI is InChI=1S/C30H51N3O8Si/c1-9-11-17-31-24(35)14-12-22(34)13-15-26(37)40-27-23(10-2)39-29(33-18-16-25(36)32-30(33)38)28(27)41-42(19(3)4,20(5)6)21(7)8/h16,18-21,23,27-29H,9-15,17H2,1-8H3,(H,31,35)(H,32,36,38)/t23-,27?,28+,29-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate?
[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate has a molecular weight of 609.84 g/mol, XLogP of 4.36, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl] 7-(butylamino)-4,7-dioxoheptanoate is sourced from PubChem (CID 90393372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).