5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C17H31N5O6S2 — CID 19998465

IUPAC5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C17H31N5O6S2/c1-29-7-5-10(18)15(25)22-11(6-8-30-2)16(26)20-9-14(24)21-12(17(27)28)3-4-13(19)23/h10-12H,3-9,18H2,1-2H3,(H2,19,23)(H,20,26)(H,21,24)(H,22,25)(H,27,28)
InChIKeyBJADLXPKKMBKPR-UHFFFAOYSA-N
MW465.60 g/mol
LogP-1.74
Rot. Bonds16

About 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 19998465) has the molecular formula C17H31N5O6S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
PubChem CID19998465
Molecular FormulaC17H31N5O6S2
Molecular Weight465.60 g/mol
Exact Mass465.17
IUPAC Name5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C17H31N5O6S2/c1-29-7-5-10(18)15(25)22-11(6-8-30-2)16(26)20-9-14(24)21-12(17(27)28)3-4-13(19)23/h10-12H,3-9,18H2,1-2H3,(H2,19,23)(H,20,26)(H,21,24)(H,22,25)(H,27,28)
InChIKeyBJADLXPKKMBKPR-UHFFFAOYSA-N
XLogP-1.74
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 5-1.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18311985
(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 101248668
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18237484
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18311584
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18479612
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 10147452
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 46234745
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18312764
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18313279
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 145456908
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18312382
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18256633

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 19998465) is 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid is CSCCC(N)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The InChIKey is BJADLXPKKMBKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O6S2/c1-29-7-5-10(18)15(25)22-11(6-8-30-2)16(26)20-9-14(24)21-12(17(27)28)3-4-13(19)23/h10-12H,3-9,18H2,1-2H3,(H2,19,23)(H,20,26)(H,21,24)(H,22,25)(H,27,28).
What are the key properties of 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 465.60 g/mol, XLogP of -1.74, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19998465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).