(2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid

C40H53NO6Si — CID 11700328

IUPAC(2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
SMILESC=C[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C(=O)O)CC[C@@H](COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C40H53NO6Si/c1-8-32(21-18-28-46-48(39(5,6)7,34-22-14-10-15-23-34)35-24-16-11-17-25-35)40(36(42)43)27-26-33(41(40)37(44)47-38(2,3)4)30-45-29-31-19-12-9-13-20-31/h8-17,19-20,22-25,32-33H,1,18,21,26-30H2,2-7H3,(H,42,43)/t32-,33-,40-/m0/s1
InChIKeyROLCPDKETFENJL-REDUTEOISA-N
MW671.95 g/mol
LogP7.59
Rot. Bonds14

About (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid

(2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 11700328) has the molecular formula C40H53NO6Si and a molecular weight of 671.95 g/mol. Its IUPAC name is (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID11700328
Molecular FormulaC40H53NO6Si
Molecular Weight671.95 g/mol
Exact Mass671.36
IUPAC Name(2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
SMILESC=C[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C(=O)O)CC[C@@H](COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C40H53NO6Si/c1-8-32(21-18-28-46-48(39(5,6)7,34-22-14-10-15-23-34)35-24-16-11-17-25-35)40(36(42)43)27-26-33(41(40)37(44)47-38(2,3)4)30-45-29-31-19-12-9-13-20-31/h8-17,19-20,22-25,32-33H,1,18,21,26-30H2,2-7H3,(H,42,43)/t32-,33-,40-/m0/s1
InChIKeyROLCPDKETFENJL-REDUTEOISA-N
XLogP7.59
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.95
LogP ≤ 57.59
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

1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 134939418
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 140904839
tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate
CID 142989267
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 101384187
tert-butyl (2S,5S,6S)-6-[(E,3S)-3-hydroxynon-1-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
CID 11443411
tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11296899
3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate
CID 166561326
tert-butyl-diphenyl-[(3R)-6-phenylmethoxyhex-1-en-3-yl]oxysilane
CID 134833176
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
1-[tert-butyl(diphenyl)silyl]oxy-5-phenylmethoxypentan-2-ol
CID 11762130
tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 46209836
benzyl 5-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 123263699

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid (CID 11700328) is (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid is C=C[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C(=O)O)CC[C@@H](COCc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ROLCPDKETFENJL-REDUTEOISA-N. The full InChI is InChI=1S/C40H53NO6Si/c1-8-32(21-18-28-46-48(39(5,6)7,34-22-14-10-15-23-34)35-24-16-11-17-25-35)40(36(42)43)27-26-33(41(40)37(44)47-38(2,3)4)30-45-29-31-19-12-9-13-20-31/h8-17,19-20,22-25,32-33H,1,18,21,26-30H2,2-7H3,(H,42,43)/t32-,33-,40-/m0/s1.
What are the key properties of (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid?
(2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 671.95 g/mol, XLogP of 7.59, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11700328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).