5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid

C19H36N6O6S — CID 18310466

IUPAC5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C19H36N6O6S/c1-11(23-17(28)12(21)8-10-32-2)16(27)24-13(5-3-4-9-20)18(29)25-14(19(30)31)6-7-15(22)26/h11-14H,3-10,20-21H2,1-2H3,(H2,22,26)(H,23,28)(H,24,27)(H,25,29)(H,30,31)
InChIKeyRUYHSMVWXAPEOW-UHFFFAOYSA-N
MW476.60 g/mol
LogP-1.98
Rot. Bonds17

About 5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid (PubChem CID 18310466) has the molecular formula C19H36N6O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is 5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
PubChem CID18310466
Molecular FormulaC19H36N6O6S
Molecular Weight476.60 g/mol
Exact Mass476.24
IUPAC Name5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C19H36N6O6S/c1-11(23-17(28)12(21)8-10-32-2)16(27)24-13(5-3-4-9-20)18(29)25-14(19(30)31)6-7-15(22)26/h11-14H,3-10,20-21H2,1-2H3,(H2,22,26)(H,23,28)(H,24,27)(H,25,29)(H,30,31)
InChIKeyRUYHSMVWXAPEOW-UHFFFAOYSA-N
XLogP-1.98
TPSA219.73 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 5-1.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 18304699
6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18310351
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456641
5-amino-2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18302451
(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 71422466
4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18481267
4-amino-5-[[5-amino-1-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265067
6-amino-2-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoic acid
CID 22697395
6-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]hexanoic acid
CID 18311450
6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid
CID 18478774
4-amino-5-[[6-amino-1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22696997
6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 19998151

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid (CID 18310466) is 5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid is CSCCC(N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid?
The InChIKey is RUYHSMVWXAPEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O6S/c1-11(23-17(28)12(21)8-10-32-2)16(27)24-13(5-3-4-9-20)18(29)25-14(19(30)31)6-7-15(22)26/h11-14H,3-10,20-21H2,1-2H3,(H2,22,26)(H,23,28)(H,24,27)(H,25,29)(H,30,31).
What are the key properties of 5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 476.60 g/mol, XLogP of -1.98, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18310466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).