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

C27H31N5O7 — CID 4964759

IUPAC5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C27H31N5O7/c1-15(2)22(24(35)29-19(26(37)38)12-13-21(28)33)31-23(34)20(14-16-8-4-3-5-9-16)32-25(36)17-10-6-7-11-18(17)30-27(32)39/h3-11,15,19-20,22H,12-14H2,1-2H3,(H2,28,33)(H,29,35)(H,30,39)(H,31,34)(H,37,38)
InChIKeyIMFXEMMCUDVMQE-UHFFFAOYSA-N
MW537.57 g/mol
LogP0.45
Rot. Bonds12

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

5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 4964759) has the molecular formula C27H31N5O7 and a molecular weight of 537.57 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
PubChem CID4964759
Molecular FormulaC27H31N5O7
Molecular Weight537.57 g/mol
Exact Mass537.22
IUPAC Name5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C27H31N5O7/c1-15(2)22(24(35)29-19(26(37)38)12-13-21(28)33)31-23(34)20(14-16-8-4-3-5-9-16)32-25(36)17-10-6-7-11-18(17)30-27(32)39/h3-11,15,19-20,22H,12-14H2,1-2H3,(H2,28,33)(H,29,35)(H,30,39)(H,31,34)(H,37,38)
InChIKeyIMFXEMMCUDVMQE-UHFFFAOYSA-N
XLogP0.45
TPSA193.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 163086428
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4838562
(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 6573216
(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-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 6353140
3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 4965963
(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 51427958
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 19949887
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18742687
5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18260058
4-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]benzamide
CID 125431438

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (CID 4964759) is 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]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]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is CC(C)C(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]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is IMFXEMMCUDVMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O7/c1-15(2)22(24(35)29-19(26(37)38)12-13-21(28)33)31-23(34)20(14-16-8-4-3-5-9-16)32-25(36)17-10-6-7-11-18(17)30-27(32)39/h3-11,15,19-20,22H,12-14H2,1-2H3,(H2,28,33)(H,29,35)(H,30,39)(H,31,34)(H,37,38).
What are the key properties of 5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 537.57 g/mol, XLogP of 0.45, 12 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]-3-methylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 4964759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).