N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide

C34H36N2O5 — CID 10554747

IUPACN,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide
SMILESCC(Cc1ccc(OCc2ccccc2)cc1)(C(=O)N[C@H](CO)c1ccccc1)C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C34H36N2O5/c1-34(32(39)35-30(22-37)27-13-7-3-8-14-27,33(40)36-31(23-38)28-15-9-4-10-16-28)21-25-17-19-29(20-18-25)41-24-26-11-5-2-6-12-26/h2-20,30-31,37-38H,21-24H2,1H3,(H,35,39)(H,36,40)/t30-,31-/m1/s1
InChIKeyASNNWVJHBCRFRZ-FIRIVFDPSA-N
MW552.67 g/mol
LogP4.51
Rot. Bonds13

About N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide

N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide (PubChem CID 10554747) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide.

Molecular Properties

Compound NameN,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide
PubChem CID10554747
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC NameN,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide
SMILESCC(Cc1ccc(OCc2ccccc2)cc1)(C(=O)N[C@H](CO)c1ccccc1)C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C34H36N2O5/c1-34(32(39)35-30(22-37)27-13-7-3-8-14-27,33(40)36-31(23-38)28-15-9-4-10-16-28)21-25-17-19-29(20-18-25)41-24-26-11-5-2-6-12-26/h2-20,30-31,37-38H,21-24H2,1H3,(H,35,39)(H,36,40)/t30-,31-/m1/s1
InChIKeyASNNWVJHBCRFRZ-FIRIVFDPSA-N
XLogP4.51
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008
(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-4-phenylmethoxybenzamide
CID 8937208
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
CID 125411765
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
1-(2-hydroxy-1-phenylethyl)-3-phenylmethoxyurea
CID 110933498
2,2,2-trichloro-N-(4-phenylmethoxyphenyl)acetamide
CID 884766
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide?
The IUPAC name of N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide (CID 10554747) is N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide.
What is the SMILES notation for N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide?
The canonical SMILES for N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide is CC(Cc1ccc(OCc2ccccc2)cc1)(C(=O)N[C@H](CO)c1ccccc1)C(=O)N[C@H](CO)c1ccccc1.
What is the InChIKey of N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide?
The InChIKey is ASNNWVJHBCRFRZ-FIRIVFDPSA-N. The full InChI is InChI=1S/C34H36N2O5/c1-34(32(39)35-30(22-37)27-13-7-3-8-14-27,33(40)36-31(23-38)28-15-9-4-10-16-28)21-25-17-19-29(20-18-25)41-24-26-11-5-2-6-12-26/h2-20,30-31,37-38H,21-24H2,1H3,(H,35,39)(H,36,40)/t30-,31-/m1/s1.
What are the key properties of N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide?
N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide has a molecular weight of 552.67 g/mol, XLogP of 4.51, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-2-[(4-phenylmethoxyphenyl)methyl]propanediamide is sourced from PubChem (CID 10554747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).