(2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide

C20H23BrN2O2 — CID 100646101

IUPAC(2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1
InChIInChI=1S/C20H23BrN2O2/c1-15(20(25)22-2)23(14-17-8-11-18(21)12-9-17)19(24)13-10-16-6-4-3-5-7-16/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyHRJMLOWVTAEYNA-HNNXBMFYSA-N
MW403.32 g/mol
LogP3.55
Rot. Bonds7

About (2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide

(2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide (PubChem CID 100646101) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide
PubChem CID100646101
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1
InChIInChI=1S/C20H23BrN2O2/c1-15(20(25)22-2)23(14-17-8-11-18(21)12-9-17)19(24)13-10-16-6-4-3-5-7-16/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyHRJMLOWVTAEYNA-HNNXBMFYSA-N
XLogP3.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methyl-(2-phenylacetyl)amino]-N-methylpropanamide
CID 132763037
2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 133152094
(2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide
CID 100643653
2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide
CID 132761704
2-[benzyl(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 132701689
2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-methylpropanamide
CID 132653801
2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132655600
N-methyl-2-[2-phenylethyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 132657119
N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100653053
N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100653039
(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 100735738
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methylphenyl)methyl]propanamide
CID 133148986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide (CID 100646101) is (2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccccc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide?
The InChIKey is HRJMLOWVTAEYNA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-15(20(25)22-2)23(14-17-8-11-18(21)12-9-17)19(24)13-10-16-6-4-3-5-7-16/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,22,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide has a molecular weight of 403.32 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide is sourced from PubChem (CID 100646101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).