2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide

C31H37BrN2O4 — CID 133259227

IUPAC2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C31H37BrN2O4/c1-5-22(2)33-31(36)27(19-23-9-7-6-8-10-23)34(21-25-11-15-26(32)16-12-25)30(35)18-14-24-13-17-28(37-3)29(20-24)38-4/h6-13,15-17,20,22,27H,5,14,18-19,21H2,1-4H3,(H,33,36)
InChIKeyVHZUCBWGTMAACZ-UHFFFAOYSA-N
MW581.55 g/mol
LogP5.95
Rot. Bonds13

About 2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133259227) has the molecular formula C31H37BrN2O4 and a molecular weight of 581.55 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133259227
Molecular FormulaC31H37BrN2O4
Molecular Weight581.55 g/mol
Exact Mass580.19
IUPAC Name2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C31H37BrN2O4/c1-5-22(2)33-31(36)27(19-23-9-7-6-8-10-23)34(21-25-11-15-26(32)16-12-25)30(35)18-14-24-13-17-28(37-3)29(20-24)38-4/h6-13,15-17,20,22,27H,5,14,18-19,21H2,1-4H3,(H,33,36)
InChIKeyVHZUCBWGTMAACZ-UHFFFAOYSA-N
XLogP5.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.55
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100527341
2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253395
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259252
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516656
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228805
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125099258
(2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100670313
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide
CID 132721965
(2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100650886
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549915
2-[(4-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132622484
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100664214

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133259227) is 2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is VHZUCBWGTMAACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrN2O4/c1-5-22(2)33-31(36)27(19-23-9-7-6-8-10-23)34(21-25-11-15-26(32)16-12-25)30(35)18-14-24-13-17-28(37-3)29(20-24)38-4/h6-13,15-17,20,22,27H,5,14,18-19,21H2,1-4H3,(H,33,36).
What are the key properties of 2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 581.55 g/mol, XLogP of 5.95, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133259227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).