[(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate

C35H61NO5Si — CID 10698881

IUPAC[(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](OC(=O)[C@@H](C)[C@H](O)CCCCCCC)C(C)C
InChIInChI=1S/C35H61NO5Si/c1-12-14-15-16-20-24-30(37)27(5)34(39)40-32(26(3)4)33(38)36(9)29(25-28-22-18-17-19-23-28)31(21-13-2)41-42(10,11)35(6,7)8/h13,17-19,22-23,26-27,29-32,37H,2,12,14-16,20-21,24-25H2,1,3-11H3/t27-,29-,30+,31+,32-/m0/s1
InChIKeyJIEMAKUIJZMHLK-SKRLODENSA-N
MW603.96 g/mol
LogP7.95
Rot. Bonds19

About [(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate

[(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate (PubChem CID 10698881) has the molecular formula C35H61NO5Si and a molecular weight of 603.96 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate.

Molecular Properties

Compound Name[(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate
PubChem CID10698881
Molecular FormulaC35H61NO5Si
Molecular Weight603.96 g/mol
Exact Mass603.43
IUPAC Name[(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](OC(=O)[C@@H](C)[C@H](O)CCCCCCC)C(C)C
InChIInChI=1S/C35H61NO5Si/c1-12-14-15-16-20-24-30(37)27(5)34(39)40-32(26(3)4)33(38)36(9)29(25-28-22-18-17-19-23-28)31(21-13-2)41-42(10,11)35(6,7)8/h13,17-19,22-23,26-27,29-32,37H,2,12,14-16,20-21,24-25H2,1,3-11H3/t27-,29-,30+,31+,32-/m0/s1
InChIKeyJIEMAKUIJZMHLK-SKRLODENSA-N
XLogP7.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.96
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Hapalosin
CID 133055
Hapalosin G
CID 44265030
Hapalosin D
CID 44285881
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CID 10073584
(2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 11813472
(2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-2,4,11-trimethyl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 44285570
(2S,5S,6R,10R)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4-methyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 44285863
(2S,5S,6R,10R,11S)-5-benzyl-6-(methoxymethoxy)-4,10,11-trimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 44285868
(5S,6R,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 44285882
(5S,6S,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-2,2,4,11-tetramethyl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 44285895
(2S,5S,6S,10R,11S)-5-benzyl-10-heptyl-6-(methoxymethoxy)-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 44285896
(5S,6R,10R,11S)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
CID 44285907

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate?
The IUPAC name of [(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate (CID 10698881) is [(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate.
What is the SMILES notation for [(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate?
The canonical SMILES for [(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate is C=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](OC(=O)[C@@H](C)[C@H](O)CCCCCCC)C(C)C.
What is the InChIKey of [(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate?
The InChIKey is JIEMAKUIJZMHLK-SKRLODENSA-N. The full InChI is InChI=1S/C35H61NO5Si/c1-12-14-15-16-20-24-30(37)27(5)34(39)40-32(26(3)4)33(38)36(9)29(25-28-22-18-17-19-23-28)31(21-13-2)41-42(10,11)35(6,7)8/h13,17-19,22-23,26-27,29-32,37H,2,12,14-16,20-21,24-25H2,1,3-11H3/t27-,29-,30+,31+,32-/m0/s1.
What are the key properties of [(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate?
[(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate has a molecular weight of 603.96 g/mol, XLogP of 7.95, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] (2S,3R)-3-hydroxy-2-methyldecanoate is sourced from PubChem (CID 10698881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).