(2S,4R)-2-benzyl-4-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-phenylbutanamide

C27H31NO3 — CID 10549897

IUPAC(2S,4R)-2-benzyl-4-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-phenylbutanamide
SMILESC[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)[C@@H](Cc1ccccc1)C[C@@H](O)c1ccccc1
InChIInChI=1S/C27H31NO3/c1-20(26(30)23-16-10-5-11-17-23)28(2)27(31)24(18-21-12-6-3-7-13-21)19-25(29)22-14-8-4-9-15-22/h3-17,20,24-26,29-30H,18-19H2,1-2H3/t20-,24-,25+,26+/m0/s1
InChIKeyZAYSFUDWVIQHHX-JSKMBAMBSA-N
MW417.55 g/mol
LogP4.55
Rot. Bonds9

About (2S,4R)-2-benzyl-4-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-phenylbutanamide

(2S,4R)-2-benzyl-4-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-phenylbutanamide (PubChem CID 10549897) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2S,4R)-2-benzyl-4-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-phenylbutanamide.

Molecular Properties

Compound Name(2S,4R)-2-benzyl-4-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-phenylbutanamide
PubChem CID10549897
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name(2S,4R)-2-benzyl-4-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-phenylbutanamide
SMILESC[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)[C@@H](Cc1ccccc1)C[C@@H](O)c1ccccc1
InChIInChI=1S/C27H31NO3/c1-20(26(30)23-16-10-5-11-17-23)28(2)27(31)24(18-21-12-6-3-7-13-21)19-25(29)22-14-8-4-9-15-22/h3-17,20,24-26,29-30H,18-19H2,1-2H3/t20-,24-,25+,26+/m0/s1
InChIKeyZAYSFUDWVIQHHX-JSKMBAMBSA-N
XLogP4.55
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(+/-)-Clausenamide
CID 5315946
Secoclausenamide
CID 10424832
N-(2-hydroxy-2-phenylethyl)-2-(4-methylphenyl)acetamide
CID 5079333
D-erythro-MAPP
CID 124735
N-(2-Hydroxy-1-methyl-2-phenylethyl)-N-methylacetamide
CID 27869
2-amino-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 24761709
(4R,5R)-5-((S)-Biphenyl-3-yl-hydroxy-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397951
(4S,5R)-4-(2-fluorophenyl)-5-[(S)-hydroxy-(3-phenylphenyl)methyl]-1-methylpyrrolidin-2-one
CID 73354020
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 6610217
(+)Clausenamide
CID 128412
L-Clausenamide
CID 9904294
(-)-Cis-Clausenamide
CID 10125525

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-benzyl-4-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-phenylbutanamide?
The IUPAC name of (2S,4R)-2-benzyl-4-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-phenylbutanamide (CID 10549897) is (2S,4R)-2-benzyl-4-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-phenylbutanamide.
What is the SMILES notation for (2S,4R)-2-benzyl-4-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-phenylbutanamide?
The canonical SMILES for (2S,4R)-2-benzyl-4-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-phenylbutanamide is C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)[C@@H](Cc1ccccc1)C[C@@H](O)c1ccccc1.
What is the InChIKey of (2S,4R)-2-benzyl-4-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-phenylbutanamide?
The InChIKey is ZAYSFUDWVIQHHX-JSKMBAMBSA-N. The full InChI is InChI=1S/C27H31NO3/c1-20(26(30)23-16-10-5-11-17-23)28(2)27(31)24(18-21-12-6-3-7-13-21)19-25(29)22-14-8-4-9-15-22/h3-17,20,24-26,29-30H,18-19H2,1-2H3/t20-,24-,25+,26+/m0/s1.
What are the key properties of (2S,4R)-2-benzyl-4-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-phenylbutanamide?
(2S,4R)-2-benzyl-4-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-phenylbutanamide has a molecular weight of 417.55 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-benzyl-4-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-phenylbutanamide is sourced from PubChem (CID 10549897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).