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

C16H26N6O9 — CID 18262503

IUPAC4-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
SMILESCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C16H26N6O9/c1-6(20-14(28)7(17)2-3-12(25)26)13(27)21-8(4-10(18)23)15(29)22-9(16(30)31)5-11(19)24/h6-9H,2-5,17H2,1H3,(H2,18,23)(H2,19,24)(H,20,28)(H,21,27)(H,22,29)(H,25,26)(H,30,31)
InChIKeyCXRQPSHHWQBMDX-UHFFFAOYSA-N
MW446.42 g/mol
LogP-4.51
Rot. Bonds14

About 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

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 (PubChem CID 18262503) has the molecular formula C16H26N6O9 and a molecular weight of 446.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID18262503
Molecular FormulaC16H26N6O9
Molecular Weight446.42 g/mol
Exact Mass446.18
IUPAC Name4-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
SMILESCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C16H26N6O9/c1-6(20-14(28)7(17)2-3-12(25)26)13(27)21-8(4-10(18)23)15(29)22-9(16(30)31)5-11(19)24/h6-9H,2-5,17H2,1H3,(H2,18,23)(H2,19,24)(H,20,28)(H,21,27)(H,22,29)(H,25,26)(H,30,31)
InChIKeyCXRQPSHHWQBMDX-UHFFFAOYSA-N
XLogP-4.51
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 5-4.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-amino-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455285
2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18262506
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698578
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanedioic acid
CID 10053844
(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 88715906
2-[[2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 23320490
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18262561
4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 22653277
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoic acid
CID 22702558
4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 22652123
2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
CID 22700692
4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 22700771

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is CXRQPSHHWQBMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O9/c1-6(20-14(28)7(17)2-3-12(25)26)13(27)21-8(4-10(18)23)15(29)22-9(16(30)31)5-11(19)24/h6-9H,2-5,17H2,1H3,(H2,18,23)(H2,19,24)(H,20,28)(H,21,27)(H,22,29)(H,25,26)(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 446.42 g/mol, XLogP of -4.51, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18262503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).