2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C24H37N5O6 — CID 22659870

IUPAC2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H37N5O6/c1-13(2)10-17(22(32)28-18(24(34)35)11-15-8-6-5-7-9-15)27-23(33)20(14(3)4)29-21(31)16(25)12-19(26)30/h5-9,13-14,16-18,20H,10-12,25H2,1-4H3,(H2,26,30)(H,27,33)(H,28,32)(H,29,31)(H,34,35)
InChIKeyIBFLUVAKEQQMIB-UHFFFAOYSA-N
MW491.59 g/mol
LogP-0.33
Rot. Bonds14

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22659870) has the molecular formula C24H37N5O6 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
PubChem CID22659870
Molecular FormulaC24H37N5O6
Molecular Weight491.59 g/mol
Exact Mass491.27
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H37N5O6/c1-13(2)10-17(22(32)28-18(24(34)35)11-15-8-6-5-7-9-15)27-23(33)20(14(3)4)29-21(31)16(25)12-19(26)30/h5-9,13-14,16-18,20H,10-12,25H2,1-4H3,(H2,26,30)(H,27,33)(H,28,32)(H,29,31)(H,34,35)
InChIKeyIBFLUVAKEQQMIB-UHFFFAOYSA-N
XLogP-0.33
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic 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

2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18301984
(2S)-2-[[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 175717417
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254299
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 22656402
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 10282887
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10304825
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 22659936
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 22656340
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18744910
5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 22659770
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 22659917
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 22657315

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 22659870) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is CC(C)CC(NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is IBFLUVAKEQQMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O6/c1-13(2)10-17(22(32)28-18(24(34)35)11-15-8-6-5-7-9-15)27-23(33)20(14(3)4)29-21(31)16(25)12-19(26)30/h5-9,13-14,16-18,20H,10-12,25H2,1-4H3,(H2,26,30)(H,27,33)(H,28,32)(H,29,31)(H,34,35).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 491.59 g/mol, XLogP of -0.33, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22659870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).