N-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide

C30H40ClN3O3 — CID 91755081

IUPACN-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide
SMILESCC(C)CCC(=O)N[C@H](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N1CCC(C)CC1
InChIInChI=1S/C30H40ClN3O3/c1-21(2)4-14-29(36)33-27(30(37)34-18-16-22(3)17-19-34)20-24-7-12-26(13-8-24)32-28(35)15-9-23-5-10-25(31)11-6-23/h5-8,10-13,21-22,27H,4,9,14-20H2,1-3H3,(H,32,35)(H,33,36)/t27-/m1/s1
InChIKeyLEQKKFVJROREDY-HHHXNRCGSA-N
MW526.12 g/mol
LogP5.63
Rot. Bonds11

About N-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide

N-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 91755081) has the molecular formula C30H40ClN3O3 and a molecular weight of 526.12 g/mol. Its IUPAC name is N-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide
PubChem CID91755081
Molecular FormulaC30H40ClN3O3
Molecular Weight526.12 g/mol
Exact Mass525.28
IUPAC NameN-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide
SMILESCC(C)CCC(=O)N[C@H](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N1CCC(C)CC1
InChIInChI=1S/C30H40ClN3O3/c1-21(2)4-14-29(36)33-27(30(37)34-18-16-22(3)17-19-34)20-24-7-12-26(13-8-24)32-28(35)15-9-23-5-10-25(31)11-6-23/h5-8,10-13,21-22,27H,4,9,14-20H2,1-3H3,(H,32,35)(H,33,36)/t27-/m1/s1
InChIKeyLEQKKFVJROREDY-HHHXNRCGSA-N
XLogP5.63
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.12
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-amino-N-[1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 3951610
N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575026
N-[1-[2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 23574990
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 58633936
3-(4-tert-butylphenyl)-N-(4-chlorophenyl)propanamide
CID 19221191
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 110347374
N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575029
3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide
CID 58633949
N-[4-(4-chlorophenyl)phenyl]-3-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]propanamide
CID 68817637
N-[1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-(2-fluorophenyl)propanamide
CID 75153234
4-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-(4-chlorophenyl)butanamide;hydroiodide
CID 110920535
N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11753741

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide?
The IUPAC name of N-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide (CID 91755081) is N-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide.
What is the SMILES notation for N-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide?
The canonical SMILES for N-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide is CC(C)CCC(=O)N[C@H](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N1CCC(C)CC1.
What is the InChIKey of N-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide?
The InChIKey is LEQKKFVJROREDY-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H40ClN3O3/c1-21(2)4-14-29(36)33-27(30(37)34-18-16-22(3)17-19-34)20-24-7-12-26(13-8-24)32-28(35)15-9-23-5-10-25(31)11-6-23/h5-8,10-13,21-22,27H,4,9,14-20H2,1-3H3,(H,32,35)(H,33,36)/t27-/m1/s1.
What are the key properties of N-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide?
N-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 526.12 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 91755081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).