N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,3-diphenylpropanamide

C33H36N2O2 — CID 164625198

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,3-diphenylpropanamide
SMILESC[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H36N2O2/c1-25(27-16-8-3-9-17-27)34-24-32(36)31(22-26-14-6-2-7-15-26)35-33(37)23-30(28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,25,30-32,34,36H,22-24H2,1H3,(H,35,37)/t25-,31-,32+/m0/s1
InChIKeyNBYDUFRCQFUAHA-FWGANANOSA-N
MW492.66 g/mol
LogP5.65
Rot. Bonds12

About N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,3-diphenylpropanamide

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,3-diphenylpropanamide (PubChem CID 164625198) has the molecular formula C33H36N2O2 and a molecular weight of 492.66 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,3-diphenylpropanamide
PubChem CID164625198
Molecular FormulaC33H36N2O2
Molecular Weight492.66 g/mol
Exact Mass492.28
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,3-diphenylpropanamide
SMILESC[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H36N2O2/c1-25(27-16-8-3-9-17-27)34-24-32(36)31(22-26-14-6-2-7-15-26)35-33(37)23-30(28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,25,30-32,34,36H,22-24H2,1H3,(H,35,37)/t25-,31-,32+/m0/s1
InChIKeyNBYDUFRCQFUAHA-FWGANANOSA-N
XLogP5.65
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.65
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-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,3-diphenylpropanamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,3-diphenylpropanamide (CID 164625198) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,3-diphenylpropanamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,3-diphenylpropanamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,3-diphenylpropanamide is C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,3-diphenylpropanamide?
The InChIKey is NBYDUFRCQFUAHA-FWGANANOSA-N. The full InChI is InChI=1S/C33H36N2O2/c1-25(27-16-8-3-9-17-27)34-24-32(36)31(22-26-14-6-2-7-15-26)35-33(37)23-30(28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,25,30-32,34,36H,22-24H2,1H3,(H,35,37)/t25-,31-,32+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,3-diphenylpropanamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,3-diphenylpropanamide has a molecular weight of 492.66 g/mol, XLogP of 5.65, 12 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-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,3-diphenylpropanamide is sourced from PubChem (CID 164625198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).