(2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-2-carboxamide

C24H30ClN3O3 — CID 148649521

IUPAC(2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-2-carboxamide
SMILESCC1=CC(=CC(=C1O)CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](CCN2)CC3=CC=CC=C3)Cl
InChIInChI=1S/C24H30ClN3O3/c1-15-10-20(25)13-19(22(15)29)14-27-23(30)16(2)28-24(31)21-12-18(8-9-26-21)11-17-6-4-3-5-7-17/h3-7,10,13,16,18,21,26,29H,8-9,11-12,14H2,1-2H3,(H,27,30)(H,28,31)/t16-,18+,21+/m0/s1
InChIKeyNLQOFJLFWDDVMX-YRISNDGFSA-N
MW444.00 g/mol
LogP4.30
Rot. Bonds7

About (2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-2-carboxamide

(2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-2-carboxamide (PubChem CID 148649521) has the molecular formula C24H30ClN3O3 and a molecular weight of 444.00 g/mol. Its IUPAC name is (2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-2-carboxamide
PubChem CID148649521
Molecular FormulaC24H30ClN3O3
Molecular Weight444.00 g/mol
Exact Mass443.20
IUPAC Name(2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-2-carboxamide
SMILESCC1=CC(=CC(=C1O)CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](CCN2)CC3=CC=CC=C3)Cl
InChIInChI=1S/C24H30ClN3O3/c1-15-10-20(25)13-19(22(15)29)14-27-23(30)16(2)28-24(31)21-12-18(8-9-26-21)11-17-6-4-3-5-7-17/h3-7,10,13,16,18,21,26,29H,8-9,11-12,14H2,1-2H3,(H,27,30)(H,28,31)/t16-,18+,21+/m0/s1
InChIKeyNLQOFJLFWDDVMX-YRISNDGFSA-N
XLogP4.30
TPSA90.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity599

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-2-carboxamide (CID 148649521) is (2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-2-carboxamide is CC1=CC(=CC(=C1O)CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](CCN2)CC3=CC=CC=C3)Cl.
What is the InChIKey of (2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-2-carboxamide?
The InChIKey is NLQOFJLFWDDVMX-YRISNDGFSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-15-10-20(25)13-19(22(15)29)14-27-23(30)16(2)28-24(31)21-12-18(8-9-26-21)11-17-6-4-3-5-7-17/h3-7,10,13,16,18,21,26,29H,8-9,11-12,14H2,1-2H3,(H,27,30)(H,28,31)/t16-,18+,21+/m0/s1.
What are the key properties of (2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-2-carboxamide?
(2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-2-carboxamide has a molecular weight of 444.00 g/mol, XLogP of 4.30, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 148649521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).