benzyl-[(2R)-1-[[3-bromo-1-(2,4-dimethoxyphenyl)but-3-enyl]amino]-1-oxopent-4-en-2-yl]carbamic acid

C25H29BrN2O5 — CID 87243254

IUPACbenzyl-[(2R)-1-[[3-bromo-1-(2,4-dimethoxyphenyl)but-3-enyl]amino]-1-oxopent-4-en-2-yl]carbamic acid
SMILESC=CC[C@H](C(=O)NC(CC(=C)Br)c1ccc(OC)cc1OC)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H29BrN2O5/c1-5-9-22(28(25(30)31)16-18-10-7-6-8-11-18)24(29)27-21(14-17(2)26)20-13-12-19(32-3)15-23(20)33-4/h5-8,10-13,15,21-22H,1-2,9,14,16H2,3-4H3,(H,27,29)(H,30,31)/t21?,22-/m1/s1
InChIKeyYFEXJOMPNVUYKN-FOIFJWKZSA-N
MW517.42 g/mol
LogP5.28
Rot. Bonds12

About benzyl-[(2R)-1-[[3-bromo-1-(2,4-dimethoxyphenyl)but-3-enyl]amino]-1-oxopent-4-en-2-yl]carbamic acid

benzyl-[(2R)-1-[[3-bromo-1-(2,4-dimethoxyphenyl)but-3-enyl]amino]-1-oxopent-4-en-2-yl]carbamic acid (PubChem CID 87243254) has the molecular formula C25H29BrN2O5 and a molecular weight of 517.42 g/mol. Its IUPAC name is benzyl-[(2R)-1-[[3-bromo-1-(2,4-dimethoxyphenyl)but-3-enyl]amino]-1-oxopent-4-en-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2R)-1-[[3-bromo-1-(2,4-dimethoxyphenyl)but-3-enyl]amino]-1-oxopent-4-en-2-yl]carbamic acid
PubChem CID87243254
Molecular FormulaC25H29BrN2O5
Molecular Weight517.42 g/mol
Exact Mass516.13
IUPAC Namebenzyl-[(2R)-1-[[3-bromo-1-(2,4-dimethoxyphenyl)but-3-enyl]amino]-1-oxopent-4-en-2-yl]carbamic acid
SMILESC=CC[C@H](C(=O)NC(CC(=C)Br)c1ccc(OC)cc1OC)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H29BrN2O5/c1-5-9-22(28(25(30)31)16-18-10-7-6-8-11-18)24(29)27-21(14-17(2)26)20-13-12-19(32-3)15-23(20)33-4/h5-8,10-13,15,21-22H,1-2,9,14,16H2,3-4H3,(H,27,29)(H,30,31)/t21?,22-/m1/s1
InChIKeyYFEXJOMPNVUYKN-FOIFJWKZSA-N
XLogP5.28
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid
CID 120606640
benzyl-[(2R)-1-[2-(2,3-difluorophenyl)prop-2-enyl-[(2,4-dimethoxyphenyl)methyl]amino]-1-oxopent-4-en-2-yl]carbamic acid
CID 66939333
(3S)-3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 97337517
1-(2,4-dimethoxyphenyl)-N-methyl-3-phenylpropan-1-amine
CID 43483666
3-[[2-(2-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 90093049
1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea
CID 144615588
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 19757362
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79285372
3-(2,4-dimethoxyphenyl)-3-(pyridazine-4-carbonylamino)propanoic acid
CID 75446028
3-(2,4-dimethoxyphenyl)-3-[(3-methylpyridine-2-carbonyl)amino]propanoic acid
CID 120532018
(2R)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100729713
1-(2,4-dimethoxyphenyl)-3-methylidene-N-propylpentan-1-amine
CID 105006124

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2R)-1-[[3-bromo-1-(2,4-dimethoxyphenyl)but-3-enyl]amino]-1-oxopent-4-en-2-yl]carbamic acid?
The IUPAC name of benzyl-[(2R)-1-[[3-bromo-1-(2,4-dimethoxyphenyl)but-3-enyl]amino]-1-oxopent-4-en-2-yl]carbamic acid (CID 87243254) is benzyl-[(2R)-1-[[3-bromo-1-(2,4-dimethoxyphenyl)but-3-enyl]amino]-1-oxopent-4-en-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2R)-1-[[3-bromo-1-(2,4-dimethoxyphenyl)but-3-enyl]amino]-1-oxopent-4-en-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(2R)-1-[[3-bromo-1-(2,4-dimethoxyphenyl)but-3-enyl]amino]-1-oxopent-4-en-2-yl]carbamic acid is C=CC[C@H](C(=O)NC(CC(=C)Br)c1ccc(OC)cc1OC)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(2R)-1-[[3-bromo-1-(2,4-dimethoxyphenyl)but-3-enyl]amino]-1-oxopent-4-en-2-yl]carbamic acid?
The InChIKey is YFEXJOMPNVUYKN-FOIFJWKZSA-N. The full InChI is InChI=1S/C25H29BrN2O5/c1-5-9-22(28(25(30)31)16-18-10-7-6-8-11-18)24(29)27-21(14-17(2)26)20-13-12-19(32-3)15-23(20)33-4/h5-8,10-13,15,21-22H,1-2,9,14,16H2,3-4H3,(H,27,29)(H,30,31)/t21?,22-/m1/s1.
What are the key properties of benzyl-[(2R)-1-[[3-bromo-1-(2,4-dimethoxyphenyl)but-3-enyl]amino]-1-oxopent-4-en-2-yl]carbamic acid?
benzyl-[(2R)-1-[[3-bromo-1-(2,4-dimethoxyphenyl)but-3-enyl]amino]-1-oxopent-4-en-2-yl]carbamic acid has a molecular weight of 517.42 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2R)-1-[[3-bromo-1-(2,4-dimethoxyphenyl)but-3-enyl]amino]-1-oxopent-4-en-2-yl]carbamic acid is sourced from PubChem (CID 87243254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).