N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3,3-diphenylpropanamide

C35H40N2O2 — CID 164627701

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3,3-diphenylpropanamide
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H40N2O2/c1-26(2)31-20-12-15-28(21-31)24-36-25-34(38)33(22-27-13-6-3-7-14-27)37-35(39)23-32(29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-21,26,32-34,36,38H,22-25H2,1-2H3,(H,37,39)/t33-,34+/m0/s1
InChIKeyFSNRTXIQLFBFDM-SZAHLOSFSA-N
MW520.72 g/mol
LogP6.21
Rot. Bonds13

About N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3,3-diphenylpropanamide

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3,3-diphenylpropanamide (PubChem CID 164627701) has the molecular formula C35H40N2O2 and a molecular weight of 520.72 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3,3-diphenylpropanamide
PubChem CID164627701
Molecular FormulaC35H40N2O2
Molecular Weight520.72 g/mol
Exact Mass520.31
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3,3-diphenylpropanamide
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H40N2O2/c1-26(2)31-20-12-15-28(21-31)24-36-25-34(38)33(22-27-13-6-3-7-14-27)37-35(39)23-32(29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-21,26,32-34,36,38H,22-25H2,1-2H3,(H,37,39)/t33-,34+/m0/s1
InChIKeyFSNRTXIQLFBFDM-SZAHLOSFSA-N
XLogP6.21
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3,3-diphenylpropanamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3,3-diphenylpropanamide (CID 164627701) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3,3-diphenylpropanamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3,3-diphenylpropanamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3,3-diphenylpropanamide is CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3,3-diphenylpropanamide?
The InChIKey is FSNRTXIQLFBFDM-SZAHLOSFSA-N. The full InChI is InChI=1S/C35H40N2O2/c1-26(2)31-20-12-15-28(21-31)24-36-25-34(38)33(22-27-13-6-3-7-14-27)37-35(39)23-32(29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-21,26,32-34,36,38H,22-25H2,1-2H3,(H,37,39)/t33-,34+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3,3-diphenylpropanamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3,3-diphenylpropanamide has a molecular weight of 520.72 g/mol, XLogP of 6.21, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3,3-diphenylpropanamide is sourced from PubChem (CID 164627701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).