5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid

C19H32N6O9S — CID 18312703

IUPAC5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C19H32N6O9S/c1-35-7-6-9(20)16(30)23-10(2-4-13(21)26)17(31)25-12(8-15(28)29)18(32)24-11(19(33)34)3-5-14(22)27/h9-12H,2-8,20H2,1H3,(H2,21,26)(H2,22,27)(H,23,30)(H,24,32)(H,25,31)(H,28,29)(H,33,34)
InChIKeyKZZHSMPLLJKEDN-UHFFFAOYSA-N
MW520.57 g/mol
LogP-3.39
Rot. Bonds18

About 5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 18312703) has the molecular formula C19H32N6O9S and a molecular weight of 520.57 g/mol. Its IUPAC name is 5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
PubChem CID18312703
Molecular FormulaC19H32N6O9S
Molecular Weight520.57 g/mol
Exact Mass520.20
IUPAC Name5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C19H32N6O9S/c1-35-7-6-9(20)16(30)23-10(2-4-13(21)26)17(31)25-12(8-15(28)29)18(32)24-11(19(33)34)3-5-14(22)27/h9-12H,2-8,20H2,1H3,(H2,21,26)(H2,22,27)(H,23,30)(H,24,32)(H,25,31)(H,28,29)(H,33,34)
InChIKeyKZZHSMPLLJKEDN-UHFFFAOYSA-N
XLogP-3.39
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 5-3.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]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

2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18311564
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 145456908
5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 22656931
4-amino-5-[[5-amino-1-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264968
(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 145455151
(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 50899174
4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18312752
(4S)-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 145456924
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 19998422
4-amino-5-[[5-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265077
4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid
CID 18233906
5-amino-2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 22656912

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid (CID 18312703) is 5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid is CSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is KZZHSMPLLJKEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O9S/c1-35-7-6-9(20)16(30)23-10(2-4-13(21)26)17(31)25-12(8-15(28)29)18(32)24-11(19(33)34)3-5-14(22)27/h9-12H,2-8,20H2,1H3,(H2,21,26)(H2,22,27)(H,23,30)(H,24,32)(H,25,31)(H,28,29)(H,33,34).
What are the key properties of 5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 520.57 g/mol, XLogP of -3.39, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18312703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).