2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C24H33N7O6S — CID 18311307

IUPAC2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCSCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C24H33N7O6S/c1-38-8-7-16(25)21(33)29-18(11-20(26)32)23(35)30-17(9-14-5-3-2-4-6-14)22(34)31-19(24(36)37)10-15-12-27-13-28-15/h2-6,12-13,16-19H,7-11,25H2,1H3,(H2,26,32)(H,27,28)(H,29,33)(H,30,35)(H,31,34)(H,36,37)
InChIKeyNZMLLLQCOIGSCO-UHFFFAOYSA-N
MW547.64 g/mol
LogP-1.31
Rot. Bonds16

About 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18311307) has the molecular formula C24H33N7O6S and a molecular weight of 547.64 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18311307
Molecular FormulaC24H33N7O6S
Molecular Weight547.64 g/mol
Exact Mass547.22
IUPAC Name2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCSCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C24H33N7O6S/c1-38-8-7-16(25)21(33)29-18(11-20(26)32)23(35)30-17(9-14-5-3-2-4-6-14)22(34)31-19(24(36)37)10-15-12-27-13-28-15/h2-6,12-13,16-19H,7-11,25H2,1H3,(H2,26,32)(H,27,28)(H,29,33)(H,30,35)(H,31,34)(H,36,37)
InChIKeyNZMLLLQCOIGSCO-UHFFFAOYSA-N
XLogP-1.31
TPSA222.39 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 5-1.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic 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

3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18311707
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18311087
4-amino-5-[[1-[[4-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697830
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 19997084
4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265880
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657313
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 19997115
5-amino-2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 19996768
2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18223105
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18480219
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19997389
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22653047

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18311307) is 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CSCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is NZMLLLQCOIGSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O6S/c1-38-8-7-16(25)21(33)29-18(11-20(26)32)23(35)30-17(9-14-5-3-2-4-6-14)22(34)31-19(24(36)37)10-15-12-27-13-28-15/h2-6,12-13,16-19H,7-11,25H2,1H3,(H2,26,32)(H,27,28)(H,29,33)(H,30,35)(H,31,34)(H,36,37).
What are the key properties of 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 547.64 g/mol, XLogP of -1.31, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18311307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).