4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

C15H25N7O8 — CID 22652123

IUPAC4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C15H25N7O8/c1-5(20-13(27)6(16)2-9(17)23)12(26)21-7(3-10(18)24)14(28)22-8(15(29)30)4-11(19)25/h5-8H,2-4,16H2,1H3,(H2,17,23)(H2,18,24)(H2,19,25)(H,20,27)(H,21,26)(H,22,28)(H,29,30)
InChIKeyYUZSGNRIGLEIMG-UHFFFAOYSA-N
MW431.41 g/mol
LogP-5.50
Rot. Bonds13

About 4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (PubChem CID 22652123) has the molecular formula C15H25N7O8 and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
PubChem CID22652123
Molecular FormulaC15H25N7O8
Molecular Weight431.41 g/mol
Exact Mass431.18
IUPAC Name4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C15H25N7O8/c1-5(20-13(27)6(16)2-9(17)23)12(26)21-7(3-10(18)24)14(28)22-8(15(29)30)4-11(19)25/h5-8H,2-4,16H2,1H3,(H2,17,23)(H2,18,24)(H2,19,25)(H,20,27)(H,21,26)(H,22,28)(H,29,30)
InChIKeyYUZSGNRIGLEIMG-UHFFFAOYSA-N
XLogP-5.50
TPSA279.89 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 5-5.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 22653277
4-amino-2-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 22652083
4-amino-2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 22652378
2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 22652125
2-[[4-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 22652915
4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262503
2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22652894
2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18246557
2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid
CID 22656073
4-amino-2-[[3-carboxy-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 22653337
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 22652287
(4S)-4-amino-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455285

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (CID 22652123) is 4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is CC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is YUZSGNRIGLEIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O8/c1-5(20-13(27)6(16)2-9(17)23)12(26)21-7(3-10(18)24)14(28)22-8(15(29)30)4-11(19)25/h5-8H,2-4,16H2,1H3,(H2,17,23)(H2,18,24)(H2,19,25)(H,20,27)(H,21,26)(H,22,28)(H,29,30).
What are the key properties of 4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 431.41 g/mol, XLogP of -5.50, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22652123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).