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

C32H42N4O2 — CID 71521171

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]benzamide
SMILESC[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N(C)C2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C32H42N4O2/c1-24(26-12-8-5-9-13-26)33-23-31(37)30(22-25-10-6-4-7-11-25)34-32(38)27-14-16-28(17-15-27)36(3)29-18-20-35(2)21-19-29/h4-17,24,29-31,33,37H,18-23H2,1-3H3,(H,34,38)/t24-,30+,31-/m1/s1
InChIKeyBBOQMUAMAHSMLF-XGJRVREISA-N
MW514.71 g/mol
LogP4.27
Rot. Bonds11

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

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]benzamide (PubChem CID 71521171) has the molecular formula C32H42N4O2 and a molecular weight of 514.71 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[methyl-(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-[methyl-(1-methylpiperidin-4-yl)amino]benzamide
PubChem CID71521171
Molecular FormulaC32H42N4O2
Molecular Weight514.71 g/mol
Exact Mass514.33
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]benzamide
SMILESC[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N(C)C2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C32H42N4O2/c1-24(26-12-8-5-9-13-26)33-23-31(37)30(22-25-10-6-4-7-11-25)34-32(38)27-14-16-28(17-15-27)36(3)29-18-20-35(2)21-19-29/h4-17,24,29-31,33,37H,18-23H2,1-3H3,(H,34,38)/t24-,30+,31-/m1/s1
InChIKeyBBOQMUAMAHSMLF-XGJRVREISA-N
XLogP4.27
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(4R,5R,6R)-3-[(3-aminophenyl)methyl]-4-benzyl-5-hydroxy-2-oxo-6-phenethyl-hexahydropyrimidin-1-yl]methyl]benzamide
CID 471242
3-(3-acetylphenyl)-1-[3-[(2R,4S)-2-[(1S)-1-hydroxypropyl]-4-(phenylmethyl)piperidin-1-yl]propyl]urea
CID 9868459
N-[(1s,2r)-1-Benzyl-3-(Cyclohexylamino)-2-Hydroxypropyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 9983140
N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl)benzyl]amino}propyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 10008157
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-5-(ethylamino)benzamide
CID 24878893
N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 24882338
Antimalarial agent 20
CID 71521073
1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[(dimethylsulfamoyl)(methyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 11410903
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(phenylamino)butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644706
N-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(1,1,5-Trimethylhexyl)amino]propyl}-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 23657802
N-[(2s,3r)-4-{[2-(1-Benzylpiperidin-4-Yl)ethyl]amino}-3-Hydroxy-1-Phenylbutan-2-Yl]-5-[methyl(Methylsulfonyl)amino]-N'-[(1r)-1-Phenylethyl]benzene-1,3-Dicarboxamide
CID 44123817
1-(3-Acetyl-phenyl)-3-{3-[(2R,4S)-4-benzyl-2-((S)-1-hydroxy-pentyl)-piperidin-1-yl]-propyl}-urea
CID 44295536

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-[methyl-(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-[methyl-(1-methylpiperidin-4-yl)amino]benzamide (CID 71521171) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[methyl-(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-[methyl-(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-[methyl-(1-methylpiperidin-4-yl)amino]benzamide is C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N(C)C2CCN(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-[methyl-(1-methylpiperidin-4-yl)amino]benzamide?
The InChIKey is BBOQMUAMAHSMLF-XGJRVREISA-N. The full InChI is InChI=1S/C32H42N4O2/c1-24(26-12-8-5-9-13-26)33-23-31(37)30(22-25-10-6-4-7-11-25)34-32(38)27-14-16-28(17-15-27)36(3)29-18-20-35(2)21-19-29/h4-17,24,29-31,33,37H,18-23H2,1-3H3,(H,34,38)/t24-,30+,31-/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]benzamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]benzamide has a molecular weight of 514.71 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 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-[methyl-(1-methylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 71521171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).