4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C18H31N5O8 — CID 18262597

IUPAC4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C18H31N5O8/c1-8(2)14(18(30)31)23-17(29)11(5-6-12(20)24)22-15(27)9(3)21-16(28)10(19)4-7-13(25)26/h8-11,14H,4-7,19H2,1-3H3,(H2,20,24)(H,21,28)(H,22,27)(H,23,29)(H,25,26)(H,30,31)
InChIKeyPJCGGHKWBLMWGU-UHFFFAOYSA-N
MW445.47 g/mol
LogP-2.34
Rot. Bonds14

About 4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18262597) has the molecular formula C18H31N5O8 and a molecular weight of 445.47 g/mol. Its IUPAC name is 4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18262597
Molecular FormulaC18H31N5O8
Molecular Weight445.47 g/mol
Exact Mass445.22
IUPAC Name4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C18H31N5O8/c1-8(2)14(18(30)31)23-17(29)11(5-6-12(20)24)22-15(27)9(3)21-16(28)10(19)4-7-13(25)26/h8-11,14H,4-7,19H2,1-3H3,(H2,20,24)(H,21,28)(H,22,27)(H,23,29)(H,25,26)(H,30,31)
InChIKeyPJCGGHKWBLMWGU-UHFFFAOYSA-N
XLogP-2.34
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 5-2.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22701387
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700178
(4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 175912035
5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479101
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
2-[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18256900
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18484479
5-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479021
2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18248958
2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
CID 22700692

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18262597) is 4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is PJCGGHKWBLMWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O8/c1-8(2)14(18(30)31)23-17(29)11(5-6-12(20)24)22-15(27)9(3)21-16(28)10(19)4-7-13(25)26/h8-11,14H,4-7,19H2,1-3H3,(H2,20,24)(H,21,28)(H,22,27)(H,23,29)(H,25,26)(H,30,31).
What are the key properties of 4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 445.47 g/mol, XLogP of -2.34, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18262597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).