2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

C17H27N7O6S — CID 18493581

IUPAC2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C17H27N7O6S/c1-31-3-2-11(17(29)30)23-14(26)7-21-16(28)12(5-13(19)25)24-15(27)10(18)4-9-6-20-8-22-9/h6,8,10-12H,2-5,7,18H2,1H3,(H2,19,25)(H,20,22)(H,21,28)(H,23,26)(H,24,27)(H,29,30)
InChIKeyQDGQTYIYIPHWFK-UHFFFAOYSA-N
MW457.51 g/mol
LogP-2.92
Rot. Bonds14

About 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18493581) has the molecular formula C17H27N7O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18493581
Molecular FormulaC17H27N7O6S
Molecular Weight457.51 g/mol
Exact Mass457.17
IUPAC Name2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C17H27N7O6S/c1-31-3-2-11(17(29)30)23-14(26)7-21-16(28)12(5-13(19)25)24-15(27)10(18)4-9-6-20-8-22-9/h6,8,10-12H,2-5,7,18H2,1H3,(H2,19,25)(H,20,22)(H,21,28)(H,23,26)(H,24,27)(H,29,30)
InChIKeyQDGQTYIYIPHWFK-UHFFFAOYSA-N
XLogP-2.92
TPSA222.39 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 5-2.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18493981
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
2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18493573
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 11251091
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18494076
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18221460
5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18494772
2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
CID 18495171
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
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18495757
2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18493582
2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18221261

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 18493581) is 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QDGQTYIYIPHWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O6S/c1-31-3-2-11(17(29)30)23-14(26)7-21-16(28)12(5-13(19)25)24-15(27)10(18)4-9-6-20-8-22-9/h6,8,10-12H,2-5,7,18H2,1H3,(H2,19,25)(H,20,22)(H,21,28)(H,23,26)(H,24,27)(H,29,30).
What are the key properties of 2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 457.51 g/mol, XLogP of -2.92, 14 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-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18493581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).