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

C23H28ClN3O3 — CID 147701858

IUPAC(2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(Cl)cc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](Cc3ccccc3)CN2)c1O
InChIInChI=1S/C23H28ClN3O3/c1-14-8-19(24)11-18(21(14)28)13-26-22(29)15(2)27-23(30)20-10-17(12-25-20)9-16-6-4-3-5-7-16/h3-8,11,15,17,20,25,28H,9-10,12-13H2,1-2H3,(H,26,29)(H,27,30)/t15-,17-,20+/m0/s1
InChIKeyGSZZHPUIGNWAHF-RIFZZMRRSA-N
MW429.95 g/mol
LogP2.70
Rot. Bonds7

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

(2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 147701858) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is (2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID147701858
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name(2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(Cl)cc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](Cc3ccccc3)CN2)c1O
InChIInChI=1S/C23H28ClN3O3/c1-14-8-19(24)11-18(21(14)28)13-26-22(29)15(2)27-23(30)20-10-17(12-25-20)9-16-6-4-3-5-7-16/h3-8,11,15,17,20,25,28H,9-10,12-13H2,1-2H3,(H,26,29)(H,27,30)/t15-,17-,20+/m0/s1
InChIKeyGSZZHPUIGNWAHF-RIFZZMRRSA-N
XLogP2.70
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 52.70
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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Related Compounds

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(S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidine-2-carboxylic acid 5-chloro-2-hydroxy-benzylamide
CID 11794918
5-chloro-2-hydroxy-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]benzamide
CID 137648206
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CID 200647
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CID 9115794
5-chloro-2-hydroxy-N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 137653439
(2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
CID 45261457

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]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 147701858) is (2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]pyrrolidine-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]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is Cc1cc(Cl)cc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](Cc3ccccc3)CN2)c1O.
What is the InChIKey of (2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is GSZZHPUIGNWAHF-RIFZZMRRSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-14-8-19(24)11-18(21(14)28)13-26-22(29)15(2)27-23(30)20-10-17(12-25-20)9-16-6-4-3-5-7-16/h3-8,11,15,17,20,25,28H,9-10,12-13H2,1-2H3,(H,26,29)(H,27,30)/t15-,17-,20+/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]pyrrolidine-2-carboxamide?
(2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 429.95 g/mol, XLogP of 2.70, 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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 147701858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).