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

C31H40N4O2 — CID 71521282

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
SMILESC[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(NC2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C31H40N4O2/c1-23(25-11-7-4-8-12-25)32-22-30(36)29(21-24-9-5-3-6-10-24)34-31(37)26-13-15-27(16-14-26)33-28-17-19-35(2)20-18-28/h3-16,23,28-30,32-33,36H,17-22H2,1-2H3,(H,34,37)/t23-,29+,30-/m1/s1
InChIKeyXGGUSXCWAMHLLO-GOQOSDJISA-N
MW500.69 g/mol
LogP4.25
Rot. Bonds11

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

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide (PubChem CID 71521282) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
PubChem CID71521282
Molecular FormulaC31H40N4O2
Molecular Weight500.69 g/mol
Exact Mass500.32
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
SMILESC[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(NC2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C31H40N4O2/c1-23(25-11-7-4-8-12-25)32-22-30(36)29(21-24-9-5-3-6-10-24)34-31(37)26-13-15-27(16-14-26)33-28-17-19-35(2)20-18-28/h3-16,23,28-30,32-33,36H,17-22H2,1-2H3,(H,34,37)/t23-,29+,30-/m1/s1
InChIKeyXGGUSXCWAMHLLO-GOQOSDJISA-N
XLogP4.25
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide (CID 71521282) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide is C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(NC2CCN(C)CC2)cc1)c1ccccc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The InChIKey is XGGUSXCWAMHLLO-GOQOSDJISA-N. The full InChI is InChI=1S/C31H40N4O2/c1-23(25-11-7-4-8-12-25)32-22-30(36)29(21-24-9-5-3-6-10-24)34-31(37)26-13-15-27(16-14-26)33-28-17-19-35(2)20-18-28/h3-16,23,28-30,32-33,36H,17-22H2,1-2H3,(H,34,37)/t23-,29+,30-/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide has a molecular weight of 500.69 g/mol, XLogP of 4.25, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 71521282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).