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

C32H32N4O6 — CID 162946945

IUPAC1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)n2c(=O)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C32H32N4O6/c37-28(33-26(19-21-9-3-1-4-10-21)30(39)35-17-15-23(16-18-35)31(40)41)27(20-22-11-5-2-6-12-22)36-29(38)24-13-7-8-14-25(24)34-32(36)42/h1-14,23,26-27H,15-20H2,(H,33,37)(H,34,42)(H,40,41)
InChIKeyJXTXVUSKLMQUOX-UHFFFAOYSA-N
MW568.63 g/mol
LogP2.52
Rot. Bonds9

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

1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid (PubChem CID 162946945) has the molecular formula C32H32N4O6 and a molecular weight of 568.63 g/mol. Its IUPAC name is 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid
PubChem CID162946945
Molecular FormulaC32H32N4O6
Molecular Weight568.63 g/mol
Exact Mass568.23
IUPAC Name1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)n2c(=O)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C32H32N4O6/c37-28(33-26(19-21-9-3-1-4-10-21)30(39)35-17-15-23(16-18-35)31(40)41)27(20-22-11-5-2-6-12-22)36-29(38)24-13-7-8-14-25(24)34-32(36)42/h1-14,23,26-27H,15-20H2,(H,33,37)(H,34,42)(H,40,41)
InChIKeyJXTXVUSKLMQUOX-UHFFFAOYSA-N
XLogP2.52
TPSA141.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
CID 162974931
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 163039236
(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 6353140
(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
(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]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 163086428
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 4964759
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4838562
4-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]benzamide
CID 125431438
1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid
CID 119166031
3-[1-(azepan-1-yl)-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione
CID 4905275
(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 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid (CID 162946945) is 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)n2c(=O)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid?
The InChIKey is JXTXVUSKLMQUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O6/c37-28(33-26(19-21-9-3-1-4-10-21)30(39)35-17-15-23(16-18-35)31(40)41)27(20-22-11-5-2-6-12-22)36-29(38)24-13-7-8-14-25(24)34-32(36)42/h1-14,23,26-27H,15-20H2,(H,33,37)(H,34,42)(H,40,41).
What are the key properties of 1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid?
1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid has a molecular weight of 568.63 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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]-3-phenylpropanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 162946945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).