2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid

C16H28N6O7 — CID 18477952

IUPAC2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C16H28N6O7/c1-7(2)13(16(29)20-6-12(25)26)22-15(28)9(5-11(19)24)21-14(27)8(17)3-4-10(18)23/h7-9,13H,3-6,17H2,1-2H3,(H2,18,23)(H2,19,24)(H,20,29)(H,21,27)(H,22,28)(H,25,26)
InChIKeyPHRVQEVFPBWERJ-UHFFFAOYSA-N
MW416.44 g/mol
LogP-3.72
Rot. Bonds13

About 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 18477952) has the molecular formula C16H28N6O7 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid
PubChem CID18477952
Molecular FormulaC16H28N6O7
Molecular Weight416.44 g/mol
Exact Mass416.20
IUPAC Name2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C16H28N6O7/c1-7(2)13(16(29)20-6-12(25)26)22-15(28)9(5-11(19)24)21-14(27)8(17)3-4-10(18)23/h7-9,13H,3-6,17H2,1-2H3,(H2,18,23)(H2,19,24)(H,20,29)(H,21,27)(H,22,28)(H,25,26)
InChIKeyPHRVQEVFPBWERJ-UHFFFAOYSA-N
XLogP-3.72
TPSA236.80 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 5-3.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid with MolForge

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Related Compounds

4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18484396
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18484413
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18483541
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 18479487
2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18479221
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 145455017
2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoic acid
CID 18220578
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18264029
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18744744
5-amino-2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18478351
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18479349
2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22701387

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 18477952) is 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is PHRVQEVFPBWERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O7/c1-7(2)13(16(29)20-6-12(25)26)22-15(28)9(5-11(19)24)21-14(27)8(17)3-4-10(18)23/h7-9,13H,3-6,17H2,1-2H3,(H2,18,23)(H2,19,24)(H,20,29)(H,21,27)(H,22,28)(H,25,26).
What are the key properties of 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 416.44 g/mol, XLogP of -3.72, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 18477952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).