(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate

C42H59N2O5PSi — CID 139186757

IUPAC(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate
SMILESCCN(CC)C(=O)[C@@](O[Si](C)(C)C(C)(C)C)(c1ccc(C(C)(C)C)cc1)[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc(OC)cc1.O
InChIInChI=1S/C42H57N2O4PSi.H2O/c1-12-44(13-2)39(45)42(48-50(10,11)41(6,7)8,34-28-26-33(27-29-34)40(3,4)5)38(32-24-30-35(47-9)31-25-32)43-49(46,36-20-16-14-17-21-36)37-22-18-15-19-23-37;/h14-31,38H,12-13H2,1-11H3,(H,43,46);1H2/t38-,42-;/m1./s1
InChIKeyZTRAURCGSQIITQ-LGXBOEDGSA-N
MW731.00 g/mol
LogP8.51
Rot. Bonds13

About (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate

(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate (PubChem CID 139186757) has the molecular formula C42H59N2O5PSi and a molecular weight of 731.00 g/mol. Its IUPAC name is (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate.

Molecular Properties

Compound Name(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate
PubChem CID139186757
Molecular FormulaC42H59N2O5PSi
Molecular Weight731.00 g/mol
Exact Mass730.39
IUPAC Name(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate
SMILESCCN(CC)C(=O)[C@@](O[Si](C)(C)C(C)(C)C)(c1ccc(C(C)(C)C)cc1)[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc(OC)cc1.O
InChIInChI=1S/C42H57N2O4PSi.H2O/c1-12-44(13-2)39(45)42(48-50(10,11)41(6,7)8,34-28-26-33(27-29-34)40(3,4)5)38(32-24-30-35(47-9)31-25-32)43-49(46,36-20-16-14-17-21-36)37-22-18-15-19-23-37;/h14-31,38H,12-13H2,1-11H3,(H,43,46);1H2/t38-,42-;/m1./s1
InChIKeyZTRAURCGSQIITQ-LGXBOEDGSA-N
XLogP8.51
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.00
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[dimethyl(phenyl)silyl]oxy-3-(diphenylphosphorylamino)-3-(4-methoxyphenyl)-2-phenyl-1-piperidin-1-ylpropan-1-one
CID 132916441
(1S)-N-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-amine
CID 101087200
3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one
CID 12024911
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-phenylpropanoate
CID 11596486
(1R)-N-diphenylphosphoryl-1-(4-methoxyphenyl)-3-phenylprop-2-yn-1-amine
CID 101481551
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 159705023
2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine
CID 122369831
1-tert-butyl-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 102293623
1-tert-butyl-4-[(1S)-1-(4-methoxyphenyl)propyl]benzene
CID 137362247
(1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine
CID 100962675
2-(4-tert-butylphenyl)-N,N-diethyl-2-phenylacetamide
CID 102499696
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate?
The IUPAC name of (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate (CID 139186757) is (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate.
What is the SMILES notation for (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate?
The canonical SMILES for (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate is CCN(CC)C(=O)[C@@](O[Si](C)(C)C(C)(C)C)(c1ccc(C(C)(C)C)cc1)[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc(OC)cc1.O.
What is the InChIKey of (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate?
The InChIKey is ZTRAURCGSQIITQ-LGXBOEDGSA-N. The full InChI is InChI=1S/C42H57N2O4PSi.H2O/c1-12-44(13-2)39(45)42(48-50(10,11)41(6,7)8,34-28-26-33(27-29-34)40(3,4)5)38(32-24-30-35(47-9)31-25-32)43-49(46,36-20-16-14-17-21-36)37-22-18-15-19-23-37;/h14-31,38H,12-13H2,1-11H3,(H,43,46);1H2/t38-,42-;/m1./s1.
What are the key properties of (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate?
(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate has a molecular weight of 731.00 g/mol, XLogP of 8.51, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate is sourced from PubChem (CID 139186757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).