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

C30H38N4O2 — CID 71521076

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(3-methylpiperazin-1-yl)benzamide
SMILESCC1CN(c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@H](C)c3ccccc3)cc2)CCN1
InChIInChI=1S/C30H38N4O2/c1-22-21-34(18-17-31-22)27-15-13-26(14-16-27)30(36)33-28(19-24-9-5-3-6-10-24)29(35)20-32-23(2)25-11-7-4-8-12-25/h3-16,22-23,28-29,31-32,35H,17-21H2,1-2H3,(H,33,36)/t22?,23-,28+,29-/m1/s1
InChIKeyVAMKPTFNPAHMFG-GLFYCJRGSA-N
MW486.66 g/mol
LogP3.54
Rot. Bonds10

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

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(3-methylpiperazin-1-yl)benzamide (PubChem CID 71521076) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(3-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(3-methylpiperazin-1-yl)benzamide
PubChem CID71521076
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(3-methylpiperazin-1-yl)benzamide
SMILESCC1CN(c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@H](C)c3ccccc3)cc2)CCN1
InChIInChI=1S/C30H38N4O2/c1-22-21-34(18-17-31-22)27-15-13-26(14-16-27)30(36)33-28(19-24-9-5-3-6-10-24)29(35)20-32-23(2)25-11-7-4-8-12-25/h3-16,22-23,28-29,31-32,35H,17-21H2,1-2H3,(H,33,36)/t22?,23-,28+,29-/m1/s1
InChIKeyVAMKPTFNPAHMFG-GLFYCJRGSA-N
XLogP3.54
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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)-3-(((1S)-2-(Cyclohexylamino)-1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino) benzamide
CID 10416248
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
1-(3-Acetyl-phenyl)-3-{3-[(2R,4S)-4-benzyl-2-((S)-1-hydroxy-pentyl)-piperidin-1-yl]-propyl}-urea
CID 44295536
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide
CID 71520964
N-((2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10073810
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide
CID 10098656
3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10324013

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-(3-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(3-methylpiperazin-1-yl)benzamide (CID 71521076) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(3-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(3-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(3-methylpiperazin-1-yl)benzamide is CC1CN(c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@H](C)c3ccccc3)cc2)CCN1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(3-methylpiperazin-1-yl)benzamide?
The InChIKey is VAMKPTFNPAHMFG-GLFYCJRGSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-22-21-34(18-17-31-22)27-15-13-26(14-16-27)30(36)33-28(19-24-9-5-3-6-10-24)29(35)20-32-23(2)25-11-7-4-8-12-25/h3-16,22-23,28-29,31-32,35H,17-21H2,1-2H3,(H,33,36)/t22?,23-,28+,29-/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(3-methylpiperazin-1-yl)benzamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(3-methylpiperazin-1-yl)benzamide has a molecular weight of 486.66 g/mol, XLogP of 3.54, 10 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-(3-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 71521076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).