N-benzyl-N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[benzyl(hydroxy)amino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide

C37H39F3N2O4 — CID 10627815

IUPACN-benzyl-N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[benzyl(hydroxy)amino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)O[C@@H]([C@@H](Cc2ccccc2)N(O)Cc2ccccc2)[C@H]([C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)C(F)(F)F)O1
InChIInChI=1S/C37H39F3N2O4/c1-36(2)45-33(34(46-36)32(24-28-17-9-4-10-18-28)42(44)26-30-21-13-6-14-22-30)31(23-27-15-7-3-8-16-27)41(35(43)37(38,39)40)25-29-19-11-5-12-20-29/h3-22,31-34,44H,23-26H2,1-2H3/t31-,32-,33+,34+/m1/s1
InChIKeyJXPIPZIFJMSEQW-WZJLIZBTSA-N
MW632.72 g/mol
LogP7.21
Rot. Bonds12

About N-benzyl-N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[benzyl(hydroxy)amino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide

N-benzyl-N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[benzyl(hydroxy)amino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide (PubChem CID 10627815) has the molecular formula C37H39F3N2O4 and a molecular weight of 632.72 g/mol. Its IUPAC name is N-benzyl-N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[benzyl(hydroxy)amino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-benzyl-N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[benzyl(hydroxy)amino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
PubChem CID10627815
Molecular FormulaC37H39F3N2O4
Molecular Weight632.72 g/mol
Exact Mass632.29
IUPAC NameN-benzyl-N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[benzyl(hydroxy)amino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)O[C@@H]([C@@H](Cc2ccccc2)N(O)Cc2ccccc2)[C@H]([C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)C(F)(F)F)O1
InChIInChI=1S/C37H39F3N2O4/c1-36(2)45-33(34(46-36)32(24-28-17-9-4-10-18-28)42(44)26-30-21-13-6-14-22-30)31(23-27-15-7-3-8-16-27)41(35(43)37(38,39)40)25-29-19-11-5-12-20-29/h3-22,31-34,44H,23-26H2,1-2H3/t31-,32-,33+,34+/m1/s1
InChIKeyJXPIPZIFJMSEQW-WZJLIZBTSA-N
XLogP7.21
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[benzyl(hydroxy)amino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-benzyl-N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[benzyl(hydroxy)amino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide (CID 10627815) is N-benzyl-N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[benzyl(hydroxy)amino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-benzyl-N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[benzyl(hydroxy)amino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-benzyl-N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[benzyl(hydroxy)amino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide is CC1(C)O[C@@H]([C@@H](Cc2ccccc2)N(O)Cc2ccccc2)[C@H]([C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)C(F)(F)F)O1.
What is the InChIKey of N-benzyl-N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[benzyl(hydroxy)amino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide?
The InChIKey is JXPIPZIFJMSEQW-WZJLIZBTSA-N. The full InChI is InChI=1S/C37H39F3N2O4/c1-36(2)45-33(34(46-36)32(24-28-17-9-4-10-18-28)42(44)26-30-21-13-6-14-22-30)31(23-27-15-7-3-8-16-27)41(35(43)37(38,39)40)25-29-19-11-5-12-20-29/h3-22,31-34,44H,23-26H2,1-2H3/t31-,32-,33+,34+/m1/s1.
What are the key properties of N-benzyl-N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[benzyl(hydroxy)amino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide?
N-benzyl-N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[benzyl(hydroxy)amino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide has a molecular weight of 632.72 g/mol, XLogP of 7.21, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1R)-1-[(4S,5S)-5-[(1R)-1-[benzyl(hydroxy)amino]-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10627815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).