5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C28H33N5O7 — CID 163086428

IUPAC5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C28H33N5O7/c1-16(2)14-21(24(35)30-20(27(38)39)12-13-23(29)34)31-25(36)22(15-17-8-4-3-5-9-17)33-26(37)18-10-6-7-11-19(18)32-28(33)40/h3-11,16,20-22H,12-15H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,40)(H,38,39)
InChIKeyRKVZCWFKBCUCIH-UHFFFAOYSA-N
MW551.60 g/mol
LogP0.84
Rot. Bonds13

About 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 163086428) has the molecular formula C28H33N5O7 and a molecular weight of 551.60 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
PubChem CID163086428
Molecular FormulaC28H33N5O7
Molecular Weight551.60 g/mol
Exact Mass551.24
IUPAC Name5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C28H33N5O7/c1-16(2)14-21(24(35)30-20(27(38)39)12-13-23(29)34)31-25(36)22(15-17-8-4-3-5-9-17)33-26(37)18-10-6-7-11-19(18)32-28(33)40/h3-11,16,20-22H,12-15H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,40)(H,38,39)
InChIKeyRKVZCWFKBCUCIH-UHFFFAOYSA-N
XLogP0.84
TPSA193.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 163039236
(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
3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 4965963
(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)acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 162909342
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4838562
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18298613
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18236682
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22705041
4-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]benzamide
CID 125431438
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697985

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 163086428) is 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is RKVZCWFKBCUCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O7/c1-16(2)14-21(24(35)30-20(27(38)39)12-13-23(29)34)31-25(36)22(15-17-8-4-3-5-9-17)33-26(37)18-10-6-7-11-19(18)32-28(33)40/h3-11,16,20-22H,12-15H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,40)(H,38,39).
What are the key properties of 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 551.60 g/mol, XLogP of 0.84, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 163086428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).