4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C17H30N6O7 — CID 18479761

IUPAC4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)CNC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H30N6O7/c1-8(2)5-10(16(28)23-11(17(29)30)6-13(20)25)22-14(26)7-21-15(27)9(18)3-4-12(19)24/h8-11H,3-7,18H2,1-2H3,(H2,19,24)(H2,20,25)(H,21,27)(H,22,26)(H,23,28)(H,29,30)
InChIKeyYIYRBAGNTNEAFK-UHFFFAOYSA-N
MW430.46 g/mol
LogP-3.33
Rot. Bonds14

About 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18479761) has the molecular formula C17H30N6O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
PubChem CID18479761
Molecular FormulaC17H30N6O7
Molecular Weight430.46 g/mol
Exact Mass430.22
IUPAC Name4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)CNC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H30N6O7/c1-8(2)5-10(16(28)23-11(17(29)30)6-13(20)25)22-14(26)7-21-15(27)9(18)3-4-12(19)24/h8-11H,3-7,18H2,1-2H3,(H2,19,24)(H2,20,25)(H,21,27)(H,22,26)(H,23,28)(H,29,30)
InChIKeyYIYRBAGNTNEAFK-UHFFFAOYSA-N
XLogP-3.33
TPSA236.80 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 5-3.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18479868
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22705429
(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 175817864
4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 22700771
2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18235493
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 22705426
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 101106623
(4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 145455375
4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265444
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18482896
2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid
CID 18479590
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18479612

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 18479761) is 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)CNC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is YIYRBAGNTNEAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O7/c1-8(2)5-10(16(28)23-11(17(29)30)6-13(20)25)22-14(26)7-21-15(27)9(18)3-4-12(19)24/h8-11H,3-7,18H2,1-2H3,(H2,19,24)(H2,20,25)(H,21,27)(H,22,26)(H,23,28)(H,29,30).
What are the key properties of 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 430.46 g/mol, XLogP of -3.33, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18479761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).