[(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

C41H57NO5Si — CID 11858575

IUPAC[(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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)OC(C)(C)C
InChIInChI=1S/C41H57NO5Si/c1-10-32(2)30-34(46-38(43)37(31-33-22-14-11-15-23-33)42(9)39(44)47-40(3,4)5)24-20-21-29-45-48(41(6,7)8,35-25-16-12-17-26-35)36-27-18-13-19-28-36/h10-19,22-23,25-28,32,34,37H,1,20-21,24,29-31H2,2-9H3/t32-,34-,37+/m1/s1
InChIKeyKWUAPAHIKCWXOM-ZGGPYXEISA-N
MW672.00 g/mol
LogP8.34
Rot. Bonds16

About [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

[(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (PubChem CID 11858575) has the molecular formula C41H57NO5Si and a molecular weight of 672.00 g/mol. Its IUPAC name is [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
PubChem CID11858575
Molecular FormulaC41H57NO5Si
Molecular Weight672.00 g/mol
Exact Mass671.40
IUPAC Name[(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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)OC(C)(C)C
InChIInChI=1S/C41H57NO5Si/c1-10-32(2)30-34(46-38(43)37(31-33-22-14-11-15-23-33)42(9)39(44)47-40(3,4)5)24-20-21-29-45-48(41(6,7)8,35-25-16-12-17-26-35)36-27-18-13-19-28-36/h10-19,22-23,25-28,32,34,37H,1,20-21,24,29-31H2,2-9H3/t32-,34-,37+/m1/s1
InChIKeyKWUAPAHIKCWXOM-ZGGPYXEISA-N
XLogP8.34
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.00
LogP ≤ 58.34
H-Bond Donors ≤ 50
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'}

Analyze [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Beauvericin
CID 3007984
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
Beauvericin G1
CID 23643017
Beauvericin G2
CID 23643107
CID 44419427
CID 44419427
Beauvericin G3
CID 23643015
Beauvericin A
CID 12082078
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-sec-butyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CID 3007985
Beauvericin F
CID 3007988
cyclo[D-OVal-DL-N(Me)Phe-D-OxiIle-D-N(Me)Phe-OxiIle-D-N(Me)Phe]
CID 101925303
cyclo[D-OIle-N(Me)Phe-D-OIle-N(Me)Phe-D-OIle-N(Me)Phe]
CID 11061829
Allobeauvericin B
CID 11147190

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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (CID 11858575) is [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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)OC(C)(C)C.
What is the InChIKey of [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The InChIKey is KWUAPAHIKCWXOM-ZGGPYXEISA-N. The full InChI is InChI=1S/C41H57NO5Si/c1-10-32(2)30-34(46-38(43)37(31-33-22-14-11-15-23-33)42(9)39(44)47-40(3,4)5)24-20-21-29-45-48(41(6,7)8,35-25-16-12-17-26-35)36-27-18-13-19-28-36/h10-19,22-23,25-28,32,34,37H,1,20-21,24,29-31H2,2-9H3/t32-,34-,37+/m1/s1.
What are the key properties of [(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
[(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate has a molecular weight of 672.00 g/mol, XLogP of 8.34, 16 rotatable bonds, 0 hydrogen bond donors, and 5 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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11858575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).