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

C28H32N4O6S — CID 162974931

IUPAC1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
SMILESCSCCC(NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C28H32N4O6S/c1-39-16-13-22(26(35)31-14-11-19(12-15-31)27(36)37)29-24(33)23(17-18-7-3-2-4-8-18)32-25(34)20-9-5-6-10-21(20)30-28(32)38/h2-10,19,22-23H,11-17H2,1H3,(H,29,33)(H,30,38)(H,36,37)
InChIKeyORBLZEJUESMAQI-UHFFFAOYSA-N
MW552.65 g/mol
LogP2.03
Rot. Bonds10

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

1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid (PubChem CID 162974931) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
PubChem CID162974931
Molecular FormulaC28H32N4O6S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Name1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
SMILESCSCCC(NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C28H32N4O6S/c1-39-16-13-22(26(35)31-14-11-19(12-15-31)27(36)37)29-24(33)23(17-18-7-3-2-4-8-18)32-25(34)20-9-5-6-10-21(20)30-28(32)38/h2-10,19,22-23H,11-17H2,1H3,(H,29,33)(H,30,38)(H,36,37)
InChIKeyORBLZEJUESMAQI-UHFFFAOYSA-N
XLogP2.03
TPSA141.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid
CID 162946945
(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)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 163039236
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide
CID 125430947
2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 4836744
3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 4965963
(2S)-1-[(2S,3R)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 95372770
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 163086428
(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 6573216
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 4964759
(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoic acid
CID 6851373
N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 60552877

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid (CID 162974931) is 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid is CSCCC(NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid?
The InChIKey is ORBLZEJUESMAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-39-16-13-22(26(35)31-14-11-19(12-15-31)27(36)37)29-24(33)23(17-18-7-3-2-4-8-18)32-25(34)20-9-5-6-10-21(20)30-28(32)38/h2-10,19,22-23H,11-17H2,1H3,(H,29,33)(H,30,38)(H,36,37).
What are the key properties of 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid?
1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid has a molecular weight of 552.65 g/mol, XLogP of 2.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 162974931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).