2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid

C19H33N7O8S — CID 22654605

IUPAC2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C19H33N7O8S/c1-35-7-6-12(19(33)34)26-18(32)11(3-5-14(22)28)25-17(31)10(2-4-13(21)27)24-16(30)9(20)8-15(23)29/h9-12H,2-8,20H2,1H3,(H2,21,27)(H2,22,28)(H2,23,29)(H,24,30)(H,25,31)(H,26,32)(H,33,34)
InChIKeyCQWXDJBKCXMPEV-UHFFFAOYSA-N
MW519.58 g/mol
LogP-3.99
Rot. Bonds18

About 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22654605) has the molecular formula C19H33N7O8S and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22654605
Molecular FormulaC19H33N7O8S
Molecular Weight519.58 g/mol
Exact Mass519.21
IUPAC Name2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C19H33N7O8S/c1-35-7-6-12(19(33)34)26-18(32)11(3-5-14(22)28)25-17(31)10(2-4-13(21)27)24-16(30)9(20)8-15(23)29/h9-12H,2-8,20H2,1H3,(H2,21,27)(H2,22,28)(H2,23,29)(H,24,30)(H,25,31)(H,26,32)(H,33,34)
InChIKeyCQWXDJBKCXMPEV-UHFFFAOYSA-N
XLogP-3.99
TPSA279.89 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 5-3.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 22656912
5-amino-2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 22656931
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 22654717
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 22656967
2-[[4-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22701420
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 145455150
5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18742028
(3S)-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 145454056
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 22654732
5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18219092
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22652329
5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18312703

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 22654605) is 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CQWXDJBKCXMPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O8S/c1-35-7-6-12(19(33)34)26-18(32)11(3-5-14(22)28)25-17(31)10(2-4-13(21)27)24-16(30)9(20)8-15(23)29/h9-12H,2-8,20H2,1H3,(H2,21,27)(H2,22,28)(H2,23,29)(H,24,30)(H,25,31)(H,26,32)(H,33,34).
What are the key properties of 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 519.58 g/mol, XLogP of -3.99, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22654605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).