methyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate

C43H47F3N2O6Si — CID 57178999

IUPACmethyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)OC)=C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C43H47F3N2O6Si/c1-6-27-48(28-26-30-22-24-32(25-23-30)31-16-10-7-11-17-31)39(49)38-37(47-41(51)43(44,45)46)35(29-36(53-38)40(50)52-5)54-55(42(2,3)4,33-18-12-8-13-19-33)34-20-14-9-15-21-34/h7-25,29,35,37-38H,6,26-28H2,1-5H3,(H,47,51)/t35-,37-,38-/m1/s1
InChIKeyJHFYVIHOMNXMIW-XFPSRFFLSA-N
MW772.94 g/mol
LogP6.58
Rot. Bonds13

About methyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 57178999) has the molecular formula C43H47F3N2O6Si and a molecular weight of 772.94 g/mol. Its IUPAC name is methyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID57178999
Molecular FormulaC43H47F3N2O6Si
Molecular Weight772.94 g/mol
Exact Mass772.32
IUPAC Namemethyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)OC)=C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C43H47F3N2O6Si/c1-6-27-48(28-26-30-22-24-32(25-23-30)31-16-10-7-11-17-31)39(49)38-37(47-41(51)43(44,45)46)35(29-36(53-38)40(50)52-5)54-55(42(2,3)4,33-18-12-8-13-19-33)34-20-14-9-15-21-34/h7-25,29,35,37-38H,6,26-28H2,1-5H3,(H,47,51)/t35-,37-,38-/m1/s1
InChIKeyJHFYVIHOMNXMIW-XFPSRFFLSA-N
XLogP6.58
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.94
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Related Compounds

methyl (2R,3S,4S)-3-acetamido-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 57276034
(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505946
N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide
CID 171126171
methyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 10743810
N-(2-phenylethyl)-N-propyl-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
CID 154913873
methyl 2-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(dipropylcarbamoyl)phenyl]furan-3-carboxylate
CID 58990131
methyl (4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(dimethylamino)cyclopentene-1-carboxylate
CID 23256423
methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
CID 22335995
methyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxycyclohexene-1-carboxylate
CID 54720201
methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate
CID 71192054
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561
methyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate
CID 67097741

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate (CID 57178999) is methyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate is CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)OC)=C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is JHFYVIHOMNXMIW-XFPSRFFLSA-N. The full InChI is InChI=1S/C43H47F3N2O6Si/c1-6-27-48(28-26-30-22-24-32(25-23-30)31-16-10-7-11-17-31)39(49)38-37(47-41(51)43(44,45)46)35(29-36(53-38)40(50)52-5)54-55(42(2,3)4,33-18-12-8-13-19-33)34-20-14-9-15-21-34/h7-25,29,35,37-38H,6,26-28H2,1-5H3,(H,47,51)/t35-,37-,38-/m1/s1.
What are the key properties of methyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 772.94 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[2-(4-phenylphenyl)ethyl-propylcarbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 57178999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).