(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[(2S,3R)-3-hydroxy-2-methyldecanoyl]oxy-3-methylbutanoyl]-methylamino]-5-phenylpentanoic acid

C34H59NO7Si — CID 10770192

IUPAC(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[(2S,3R)-3-hydroxy-2-methyldecanoyl]oxy-3-methylbutanoyl]-methylamino]-5-phenylpentanoic acid
SMILESCCCCCCC[C@@H](O)[C@H](C)C(=O)O[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C34H59NO7Si/c1-11-12-13-14-18-21-28(36)25(4)33(40)41-31(24(2)3)32(39)35(8)27(22-26-19-16-15-17-20-26)29(23-30(37)38)42-43(9,10)34(5,6)7/h15-17,19-20,24-25,27-29,31,36H,11-14,18,21-23H2,1-10H3,(H,37,38)/t25-,27-,28+,29+,31-/m0/s1
InChIKeyNCWQHXAWNCFUOJ-PHURAUOSSA-N
MW621.93 g/mol
LogP6.85
Rot. Bonds19

About (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[(2S,3R)-3-hydroxy-2-methyldecanoyl]oxy-3-methylbutanoyl]-methylamino]-5-phenylpentanoic acid

(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[(2S,3R)-3-hydroxy-2-methyldecanoyl]oxy-3-methylbutanoyl]-methylamino]-5-phenylpentanoic acid (PubChem CID 10770192) has the molecular formula C34H59NO7Si and a molecular weight of 621.93 g/mol. Its IUPAC name is (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[(2S,3R)-3-hydroxy-2-methyldecanoyl]oxy-3-methylbutanoyl]-methylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[(2S,3R)-3-hydroxy-2-methyldecanoyl]oxy-3-methylbutanoyl]-methylamino]-5-phenylpentanoic acid
PubChem CID10770192
Molecular FormulaC34H59NO7Si
Molecular Weight621.93 g/mol
Exact Mass621.41
IUPAC Name(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[(2S,3R)-3-hydroxy-2-methyldecanoyl]oxy-3-methylbutanoyl]-methylamino]-5-phenylpentanoic acid
SMILESCCCCCCC[C@@H](O)[C@H](C)C(=O)O[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C34H59NO7Si/c1-11-12-13-14-18-21-28(36)25(4)33(40)41-31(24(2)3)32(39)35(8)27(22-26-19-16-15-17-20-26)29(23-30(37)38)42-43(9,10)34(5,6)7/h15-17,19-20,24-25,27-29,31,36H,11-14,18,21-23H2,1-10H3,(H,37,38)/t25-,27-,28+,29+,31-/m0/s1
InChIKeyNCWQHXAWNCFUOJ-PHURAUOSSA-N
XLogP6.85
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.93
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Hapalosin G
CID 44265030
Hapalosin D
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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
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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 (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[(2S,3R)-3-hydroxy-2-methyldecanoyl]oxy-3-methylbutanoyl]-methylamino]-5-phenylpentanoic acid?
The IUPAC name of (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[(2S,3R)-3-hydroxy-2-methyldecanoyl]oxy-3-methylbutanoyl]-methylamino]-5-phenylpentanoic acid (CID 10770192) is (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[(2S,3R)-3-hydroxy-2-methyldecanoyl]oxy-3-methylbutanoyl]-methylamino]-5-phenylpentanoic acid.
What is the SMILES notation for (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[(2S,3R)-3-hydroxy-2-methyldecanoyl]oxy-3-methylbutanoyl]-methylamino]-5-phenylpentanoic acid?
The canonical SMILES for (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[(2S,3R)-3-hydroxy-2-methyldecanoyl]oxy-3-methylbutanoyl]-methylamino]-5-phenylpentanoic acid is CCCCCCC[C@@H](O)[C@H](C)C(=O)O[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[(2S,3R)-3-hydroxy-2-methyldecanoyl]oxy-3-methylbutanoyl]-methylamino]-5-phenylpentanoic acid?
The InChIKey is NCWQHXAWNCFUOJ-PHURAUOSSA-N. The full InChI is InChI=1S/C34H59NO7Si/c1-11-12-13-14-18-21-28(36)25(4)33(40)41-31(24(2)3)32(39)35(8)27(22-26-19-16-15-17-20-26)29(23-30(37)38)42-43(9,10)34(5,6)7/h15-17,19-20,24-25,27-29,31,36H,11-14,18,21-23H2,1-10H3,(H,37,38)/t25-,27-,28+,29+,31-/m0/s1.
What are the key properties of (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[(2S,3R)-3-hydroxy-2-methyldecanoyl]oxy-3-methylbutanoyl]-methylamino]-5-phenylpentanoic acid?
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[(2S,3R)-3-hydroxy-2-methyldecanoyl]oxy-3-methylbutanoyl]-methylamino]-5-phenylpentanoic acid has a molecular weight of 621.93 g/mol, XLogP of 6.85, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[(2S,3R)-3-hydroxy-2-methyldecanoyl]oxy-3-methylbutanoyl]-methylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 10770192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).