2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate

C25H45NO6Si — CID 46180294

IUPAC2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate
SMILESC#CCCC[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)[C@H](C)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C25H45NO6Si/c1-11-13-14-15-20(19(4)22(27)30-16-17-33(8,9)10)31-23(28)21(18(3)12-2)26-24(29)32-25(5,6)7/h1,18-21H,12-17H2,2-10H3,(H,26,29)/t18-,19+,20-,21+/m1/s1
InChIKeyBYTNYPXCHPQPNY-MHTWAQMVSA-N
MW483.72 g/mol
LogP5.16
Rot. Bonds13

About 2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate

2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate (PubChem CID 46180294) has the molecular formula C25H45NO6Si and a molecular weight of 483.72 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate
PubChem CID46180294
Molecular FormulaC25H45NO6Si
Molecular Weight483.72 g/mol
Exact Mass483.30
IUPAC Name2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate
SMILESC#CCCC[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)[C@H](C)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C25H45NO6Si/c1-11-13-14-15-20(19(4)22(27)30-16-17-33(8,9)10)31-23(28)21(18(3)12-2)26-24(29)32-25(5,6)7/h1,18-21H,12-17H2,2-10H3,(H,26,29)/t18-,19+,20-,21+/m1/s1
InChIKeyBYTNYPXCHPQPNY-MHTWAQMVSA-N
XLogP5.16
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate with MolForge

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Related Compounds

2-trimethylsilylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174938444
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
bis(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162728324
tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride
CID 137320121
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
tert-butyl N-[1-(butylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 89203370
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
CID 175054407
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
tert-butyl N-[1-(2-methoxyethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 110407612

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate?
The IUPAC name of 2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate (CID 46180294) is 2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate.
What is the SMILES notation for 2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate?
The canonical SMILES for 2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate is C#CCCC[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)[C@H](C)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate?
The InChIKey is BYTNYPXCHPQPNY-MHTWAQMVSA-N. The full InChI is InChI=1S/C25H45NO6Si/c1-11-13-14-15-20(19(4)22(27)30-16-17-33(8,9)10)31-23(28)21(18(3)12-2)26-24(29)32-25(5,6)7/h1,18-21H,12-17H2,2-10H3,(H,26,29)/t18-,19+,20-,21+/m1/s1.
What are the key properties of 2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate?
2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate has a molecular weight of 483.72 g/mol, XLogP of 5.16, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2S,3R)-2-methyl-3-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyoct-7-ynoate is sourced from PubChem (CID 46180294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).