[(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate

C44H61NO4Si — CID 11858576

IUPAC[(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate
SMILESC=C[C@@H](C)C[C@@H](CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)C[C@H](C)C=C
InChIInChI=1S/C44H61NO4Si/c1-10-34(3)31-36(5)42(46)45(9)41(33-37-23-15-12-16-24-37)43(47)49-38(32-35(4)11-2)25-21-22-30-48-50(44(6,7)8,39-26-17-13-18-27-39)40-28-19-14-20-29-40/h10-20,23-24,26-29,34-36,38,41H,1-2,21-22,25,30-33H2,3-9H3/t34-,35-,36-,38-,41+/m1/s1
InChIKeyNXLGCOVHESCRJO-NSJFKDKASA-N
MW696.06 g/mol
LogP8.78
Rot. Bonds20

About [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate

[(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate (PubChem CID 11858576) has the molecular formula C44H61NO4Si and a molecular weight of 696.06 g/mol. Its IUPAC name is [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate
PubChem CID11858576
Molecular FormulaC44H61NO4Si
Molecular Weight696.06 g/mol
Exact Mass695.44
IUPAC Name[(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate
SMILESC=C[C@@H](C)C[C@@H](CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)C[C@H](C)C=C
InChIInChI=1S/C44H61NO4Si/c1-10-34(3)31-36(5)42(46)45(9)41(33-37-23-15-12-16-24-37)43(47)49-38(32-35(4)11-2)25-21-22-30-48-50(44(6,7)8,39-26-17-13-18-27-39)40-28-19-14-20-29-40/h10-20,23-24,26-29,34-36,38,41H,1-2,21-22,25,30-33H2,3-9H3/t34-,35-,36-,38-,41+/m1/s1
InChIKeyNXLGCOVHESCRJO-NSJFKDKASA-N
XLogP8.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.06
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate with MolForge

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Related Compounds

Beauvericin
CID 3007984
[(1R)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 445645
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 1-phenethyl-3-phenyl-propyl ester
CID 15380471
3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CID 105014
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 15380466
Beauvericin G1
CID 23643017
Beauvericin G2
CID 23643107
Beauvericin H3
CID 23643109
CID 44419427
CID 44419427
1-Cyclohexyl-3-phenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-piperidine carboxylate
CID 44338250
Beauvericin H2
CID 23643016
Beauvericin H1
CID 23643108

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate?
The IUPAC name of [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate (CID 11858576) is [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate.
What is the SMILES notation for [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate?
The canonical SMILES for [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate is C=C[C@@H](C)C[C@@H](CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)C[C@H](C)C=C.
What is the InChIKey of [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate?
The InChIKey is NXLGCOVHESCRJO-NSJFKDKASA-N. The full InChI is InChI=1S/C44H61NO4Si/c1-10-34(3)31-36(5)42(46)45(9)41(33-37-23-15-12-16-24-37)43(47)49-38(32-35(4)11-2)25-21-22-30-48-50(44(6,7)8,39-26-17-13-18-27-39)40-28-19-14-20-29-40/h10-20,23-24,26-29,34-36,38,41H,1-2,21-22,25,30-33H2,3-9H3/t34-,35-,36-,38-,41+/m1/s1.
What are the key properties of [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate?
[(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate has a molecular weight of 696.06 g/mol, XLogP of 8.78, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate is sourced from PubChem (CID 11858576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).