2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C35H32N4O6 — CID 163039236

IUPAC2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C35H32N4O6/c40-31(37-29(34(43)44)21-24-14-6-2-7-15-24)28(20-23-12-4-1-5-13-23)36-32(41)30(22-25-16-8-3-9-17-25)39-33(42)26-18-10-11-19-27(26)38-35(39)45/h1-19,28-30H,20-22H2,(H,36,41)(H,37,40)(H,38,45)(H,43,44)
InChIKeyIKOJGZXGNJBEAX-UHFFFAOYSA-N
MW604.66 g/mol
LogP3.01
Rot. Bonds12

About 2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 163039236) has the molecular formula C35H32N4O6 and a molecular weight of 604.66 g/mol. Its IUPAC name is 2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID163039236
Molecular FormulaC35H32N4O6
Molecular Weight604.66 g/mol
Exact Mass604.23
IUPAC Name2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C35H32N4O6/c40-31(37-29(34(43)44)21-24-14-6-2-7-15-24)28(20-23-12-4-1-5-13-23)36-32(41)30(22-25-16-8-3-9-17-25)39-33(42)26-18-10-11-19-27(26)38-35(39)45/h1-19,28-30H,20-22H2,(H,36,41)(H,37,40)(H,38,45)(H,43,44)
InChIKeyIKOJGZXGNJBEAX-UHFFFAOYSA-N
XLogP3.01
TPSA150.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.66
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 6353140
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 163086428
3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 4965963
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 4964759
1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid
CID 162946945
(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 6573216
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4838562
(2R)-2-[[(2S,3S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 95373821
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 162909342
(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoic acid
CID 6851373
4-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]benzamide
CID 125431438
(2R)-N-[2-(dimethylsulfamoyl)ethyl]-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamide
CID 126418506

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 163039236) is 2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is IKOJGZXGNJBEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O6/c40-31(37-29(34(43)44)21-24-14-6-2-7-15-24)28(20-23-12-4-1-5-13-23)36-32(41)30(22-25-16-8-3-9-17-25)39-33(42)26-18-10-11-19-27(26)38-35(39)45/h1-19,28-30H,20-22H2,(H,36,41)(H,37,40)(H,38,45)(H,43,44).
What are the key properties of 2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 604.66 g/mol, XLogP of 3.01, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 163039236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).