2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

C21H36N6O5S — CID 18497817

IUPAC2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C21H36N6O5S/c1-11(2)16(20(30)27-17(12(3)4)21(31)32)26-19(29)15(6-7-33-5)25-18(28)14(22)8-13-9-23-10-24-13/h9-12,14-17H,6-8,22H2,1-5H3,(H,23,24)(H,25,28)(H,26,29)(H,27,30)(H,31,32)
InChIKeyMEBVCLIKJWKHEQ-UHFFFAOYSA-N
MW484.62 g/mol
LogP-0.12
Rot. Bonds14

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 18497817) has the molecular formula C21H36N6O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID18497817
Molecular FormulaC21H36N6O5S
Molecular Weight484.62 g/mol
Exact Mass484.25
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C21H36N6O5S/c1-11(2)16(20(30)27-17(12(3)4)21(31)32)26-19(29)15(6-7-33-5)25-18(28)14(22)8-13-9-23-10-24-13/h9-12,14-17H,6-8,22H2,1-5H3,(H,23,24)(H,25,28)(H,26,29)(H,27,30)(H,31,32)
InChIKeyMEBVCLIKJWKHEQ-UHFFFAOYSA-N
XLogP-0.12
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 5-0.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic 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-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18497798
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18497737
4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18500317
3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18500277
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18221460
4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697563
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 145455910
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18250089
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18494085
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18497661
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18497741
4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 19996841

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 18497817) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is CSCCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)C.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is MEBVCLIKJWKHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O5S/c1-11(2)16(20(30)27-17(12(3)4)21(31)32)26-19(29)15(6-7-33-5)25-18(28)14(22)8-13-9-23-10-24-13/h9-12,14-17H,6-8,22H2,1-5H3,(H,23,24)(H,25,28)(H,26,29)(H,27,30)(H,31,32).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 484.62 g/mol, XLogP of -0.12, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18497817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).