3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide

C24H32ClN3O2 — CID 165405406

IUPAC3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide
SMILESCC(C)[C@@H](CC(=O)NC[C@H](Cc1ccc(C(N)=O)cc1Cl)N(C)C)c1ccccc1
InChIInChI=1S/C24H32ClN3O2/c1-16(2)21(17-8-6-5-7-9-17)14-23(29)27-15-20(28(3)4)12-18-10-11-19(24(26)30)13-22(18)25/h5-11,13,16,20-21H,12,14-15H2,1-4H3,(H2,26,30)(H,27,29)/t20-,21+/m0/s1
InChIKeyQZXYLCCGXKVJSO-LEWJYISDSA-N
MW429.99 g/mol
LogP3.86
Rot. Bonds10

About 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide

3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide (PubChem CID 165405406) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide
PubChem CID165405406
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide
SMILESCC(C)[C@@H](CC(=O)NC[C@H](Cc1ccc(C(N)=O)cc1Cl)N(C)C)c1ccccc1
InChIInChI=1S/C24H32ClN3O2/c1-16(2)21(17-8-6-5-7-9-17)14-23(29)27-15-20(28(3)4)12-18-10-11-19(24(26)30)13-22(18)25/h5-11,13,16,20-21H,12,14-15H2,1-4H3,(H2,26,30)(H,27,29)/t20-,21+/m0/s1
InChIKeyQZXYLCCGXKVJSO-LEWJYISDSA-N
XLogP3.86
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide?
The IUPAC name of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide (CID 165405406) is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide?
The canonical SMILES for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide is CC(C)[C@@H](CC(=O)NC[C@H](Cc1ccc(C(N)=O)cc1Cl)N(C)C)c1ccccc1.
What is the InChIKey of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide?
The InChIKey is QZXYLCCGXKVJSO-LEWJYISDSA-N. The full InChI is InChI=1S/C24H32ClN3O2/c1-16(2)21(17-8-6-5-7-9-17)14-23(29)27-15-20(28(3)4)12-18-10-11-19(24(26)30)13-22(18)25/h5-11,13,16,20-21H,12,14-15H2,1-4H3,(H2,26,30)(H,27,29)/t20-,21+/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide?
3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide has a molecular weight of 429.99 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]benzamide is sourced from PubChem (CID 165405406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).