(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide

C26H36N2O4 — CID 100530655

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C26H36N2O4/c1-7-19(3)27-26(30)20(4)28(17-22-11-9-8-10-18(22)2)25(29)15-13-21-12-14-23(31-5)24(16-21)32-6/h8-12,14,16,19-20H,7,13,15,17H2,1-6H3,(H,27,30)/t19-,20-/m0/s1
InChIKeyWLZUGIRSTQFFES-PMACEKPBSA-N
MW440.58 g/mol
LogP4.28
Rot. Bonds11

About (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 100530655) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID100530655
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C26H36N2O4/c1-7-19(3)27-26(30)20(4)28(17-22-11-9-8-10-18(22)2)25(29)15-13-21-12-14-23(31-5)24(16-21)32-6/h8-12,14,16,19-20H,7,13,15,17H2,1-6H3,(H,27,30)/t19-,20-/m0/s1
InChIKeyWLZUGIRSTQFFES-PMACEKPBSA-N
XLogP4.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100664214
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573954
(2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100607334
(2S)-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100653785
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 100530777
N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide
CID 132713605
2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132672115
(2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100522007
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100526918
(2R)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
CID 100531489
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100532383
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100661223

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide (CID 100530655) is (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide?
The InChIKey is WLZUGIRSTQFFES-PMACEKPBSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-7-19(3)27-26(30)20(4)28(17-22-11-9-8-10-18(22)2)25(29)15-13-21-12-14-23(31-5)24(16-21)32-6/h8-12,14,16,19-20H,7,13,15,17H2,1-6H3,(H,27,30)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 440.58 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100530655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).