2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid

C17H30N6O7S — CID 18312764

IUPAC2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
SMILESCSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C17H30N6O7S/c1-31-7-6-9(18)15(28)22-11(3-5-13(20)25)17(30)23-10(2-4-12(19)24)16(29)21-8-14(26)27/h9-11H,2-8,18H2,1H3,(H2,19,24)(H2,20,25)(H,21,29)(H,22,28)(H,23,30)(H,26,27)
InChIKeyBRZUMOFNQXVHON-UHFFFAOYSA-N
MW462.53 g/mol
LogP-3.23
Rot. Bonds16

About 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid

2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid (PubChem CID 18312764) has the molecular formula C17H30N6O7S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
PubChem CID18312764
Molecular FormulaC17H30N6O7S
Molecular Weight462.53 g/mol
Exact Mass462.19
IUPAC Name2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
SMILESCSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C17H30N6O7S/c1-31-7-6-9(18)15(28)22-11(3-5-13(20)25)17(30)23-10(2-4-12(19)24)16(29)21-8-14(26)27/h9-11H,2-8,18H2,1H3,(H2,19,24)(H2,20,25)(H,21,29)(H,22,28)(H,23,30)(H,26,27)
InChIKeyBRZUMOFNQXVHON-UHFFFAOYSA-N
XLogP-3.23
TPSA236.80 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 5-3.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18312744
5-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479009
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 10215296
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 145456908
2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18750014
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 19998465
2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 89062691
5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18312703
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18222972
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18311564
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 18294056
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18312624

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
The IUPAC name of 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid (CID 18312764) is 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid is CSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
The InChIKey is BRZUMOFNQXVHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O7S/c1-31-7-6-9(18)15(28)22-11(3-5-13(20)25)17(30)23-10(2-4-12(19)24)16(29)21-8-14(26)27/h9-11H,2-8,18H2,1H3,(H2,19,24)(H2,20,25)(H,21,29)(H,22,28)(H,23,30)(H,26,27).
What are the key properties of 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid has a molecular weight of 462.53 g/mol, XLogP of -3.23, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 18312764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).