(1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine

C31H35N2O3P — CID 11455079

IUPAC(1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine
SMILESCOP(=O)(OC)[C@@H]([C@H](NCc1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H35N2O3P/c1-35-37(34,36-2)31(30(29-21-13-6-14-22-29)32-23-26-15-7-3-8-16-26)33(24-27-17-9-4-10-18-27)25-28-19-11-5-12-20-28/h3-22,30-32H,23-25H2,1-2H3/t30-,31+/m1/s1
InChIKeyDXMMTLFZVMYQFI-JSOSNVBQSA-N
MW514.61 g/mol
LogP7.03
Rot. Bonds13

About (1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine

(1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine (PubChem CID 11455079) has the molecular formula C31H35N2O3P and a molecular weight of 514.61 g/mol. Its IUPAC name is (1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine.

Molecular Properties

Compound Name(1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine
PubChem CID11455079
Molecular FormulaC31H35N2O3P
Molecular Weight514.61 g/mol
Exact Mass514.24
IUPAC Name(1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine
SMILESCOP(=O)(OC)[C@@H]([C@H](NCc1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H35N2O3P/c1-35-37(34,36-2)31(30(29-21-13-6-14-22-29)32-23-26-15-7-3-8-16-26)33(24-27-17-9-4-10-18-27)25-28-19-11-5-12-20-28/h3-22,30-32H,23-25H2,1-2H3/t30-,31+/m1/s1
InChIKeyDXMMTLFZVMYQFI-JSOSNVBQSA-N
XLogP7.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-N-diphenylphosphoryl-N'-[(4-methoxyphenyl)methyl]-1,2-diphenylethane-1,2-diamine
CID 163522190
methyl 3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 67427493
N-benzyl-1-dimethoxyphosphoryl-1-(4-fluorophenyl)methanamine
CID 563390
(1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine
CID 139054525
N-benzyl-1-dimethoxyphosphoryl-1-(3-methoxyphenyl)methanamine
CID 102366933
N,N'-bis[(4-ethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine
CID 139633407
methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
CID 102070939
ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
CID 100975099
N-benzyl-2-ethyl-1-phenylbutan-1-amine
CID 43734682
1-(benzylamino)-1-phenylpropan-2-ol
CID 71723704
(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol
CID 11190239
2-[(benzylamino)-phenylmethyl]propanedioic acid
CID 19764581

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine?
The IUPAC name of (1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine (CID 11455079) is (1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine.
What is the SMILES notation for (1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine?
The canonical SMILES for (1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine is COP(=O)(OC)[C@@H]([C@H](NCc1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine?
The InChIKey is DXMMTLFZVMYQFI-JSOSNVBQSA-N. The full InChI is InChI=1S/C31H35N2O3P/c1-35-37(34,36-2)31(30(29-21-13-6-14-22-29)32-23-26-15-7-3-8-16-26)33(24-27-17-9-4-10-18-27)25-28-19-11-5-12-20-28/h3-22,30-32H,23-25H2,1-2H3/t30-,31+/m1/s1.
What are the key properties of (1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine?
(1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine has a molecular weight of 514.61 g/mol, XLogP of 7.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N,N',N'-tribenzyl-2-dimethoxyphosphoryl-1-phenylethane-1,2-diamine is sourced from PubChem (CID 11455079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).