2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid

C18H28N6O11 — CID 18263297

IUPAC2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
SMILESNC(=O)CC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H28N6O11/c19-7(1-3-13(27)28)15(31)23-9(5-11(20)25)17(33)24-10(6-12(21)26)16(32)22-8(18(34)35)2-4-14(29)30/h7-10H,1-6,19H2,(H2,20,25)(H2,21,26)(H,22,32)(H,23,31)(H,24,33)(H,27,28)(H,29,30)(H,34,35)
InChIKeyDUKVEIVEDJFYJY-UHFFFAOYSA-N
MW504.45 g/mol
LogP-4.67
Rot. Bonds17

About 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid

2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (PubChem CID 18263297) has the molecular formula C18H28N6O11 and a molecular weight of 504.45 g/mol. Its IUPAC name is 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
PubChem CID18263297
Molecular FormulaC18H28N6O11
Molecular Weight504.45 g/mol
Exact Mass504.18
IUPAC Name2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
SMILESNC(=O)CC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H28N6O11/c19-7(1-3-13(27)28)15(31)23-9(5-11(20)25)17(33)24-10(6-12(21)26)16(32)22-8(18(34)35)2-4-14(29)30/h7-10H,1-6,19H2,(H2,20,25)(H2,21,26)(H,22,32)(H,23,31)(H,24,33)(H,27,28)(H,29,30)(H,34,35)
InChIKeyDUKVEIVEDJFYJY-UHFFFAOYSA-N
XLogP-4.67
TPSA311.40 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.45
LogP ≤ 5-4.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(4S)-4-amino-5-[[(2S)-5-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145455354
2-[[4-amino-2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 22654119
2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18262506
4-amino-5-[[1-[[5-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263776
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 67053722
5-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-oxopentanoic acid
CID 18220565
4-amino-5-[[5-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18220251
2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid
CID 18218179
4-amino-5-[[4-amino-1-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263356
4-amino-5-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263334
(4S)-4-amino-5-[[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 10195416
5-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18247409

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (CID 18263297) is 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid is NC(=O)CC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?
The InChIKey is DUKVEIVEDJFYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O11/c19-7(1-3-13(27)28)15(31)23-9(5-11(20)25)17(33)24-10(6-12(21)26)16(32)22-8(18(34)35)2-4-14(29)30/h7-10H,1-6,19H2,(H2,20,25)(H2,21,26)(H,22,32)(H,23,31)(H,24,33)(H,27,28)(H,29,30)(H,34,35).
What are the key properties of 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid has a molecular weight of 504.45 g/mol, XLogP of -4.67, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18263297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).