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

C24H30ClN3O3 — CID 153071659

IUPAC(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(C[C@@H]2CN[C@@H](C(=O)N[C@@H](C)C(=O)NCc3cc(Cl)cc(C)c3O)C2)c1
InChIInChI=1S/C24H30ClN3O3/c1-14-5-4-6-17(7-14)9-18-10-21(26-12-18)24(31)28-16(3)23(30)27-13-19-11-20(25)8-15(2)22(19)29/h4-8,11,16,18,21,26,29H,9-10,12-13H2,1-3H3,(H,27,30)(H,28,31)/t16-,18-,21+/m0/s1
InChIKeyVLLZEYOERLECDL-DJPFJPOOSA-N
MW443.98 g/mol
LogP3.00
Rot. Bonds7

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

(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 153071659) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID153071659
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(C[C@@H]2CN[C@@H](C(=O)N[C@@H](C)C(=O)NCc3cc(Cl)cc(C)c3O)C2)c1
InChIInChI=1S/C24H30ClN3O3/c1-14-5-4-6-17(7-14)9-18-10-21(26-12-18)24(31)28-16(3)23(30)27-13-19-11-20(25)8-15(2)22(19)29/h4-8,11,16,18,21,26,29H,9-10,12-13H2,1-3H3,(H,27,30)(H,28,31)/t16-,18-,21+/m0/s1
InChIKeyVLLZEYOERLECDL-DJPFJPOOSA-N
XLogP3.00
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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CID 45261457

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 153071659) is (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1cccc(C[C@@H]2CN[C@@H](C(=O)N[C@@H](C)C(=O)NCc3cc(Cl)cc(C)c3O)C2)c1.
What is the InChIKey of (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is VLLZEYOERLECDL-DJPFJPOOSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-14-5-4-6-17(7-14)9-18-10-21(26-12-18)24(31)28-16(3)23(30)27-13-19-11-20(25)8-15(2)22(19)29/h4-8,11,16,18,21,26,29H,9-10,12-13H2,1-3H3,(H,27,30)(H,28,31)/t16-,18-,21+/m0/s1.
What are the key properties of (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 443.98 g/mol, XLogP of 3.00, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153071659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).