2,6-bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid

C26H36N4O8 — CID 70803956

IUPAC2,6-bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCCCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C26H36N4O8/c31-20(10-3-1-7-17-29-22(33)12-13-23(29)34)27-16-6-5-9-19(26(37)38)28-21(32)11-4-2-8-18-30-24(35)14-15-25(30)36/h12-15,19H,1-11,16-18H2,(H,27,31)(H,28,32)(H,37,38)
InChIKeyCQXFCBDFVUGNBZ-UHFFFAOYSA-N
MW532.59 g/mol
LogP0.81
Rot. Bonds19

About 2,6-bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid

2,6-bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid (PubChem CID 70803956) has the molecular formula C26H36N4O8 and a molecular weight of 532.59 g/mol. Its IUPAC name is 2,6-bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name2,6-bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
PubChem CID70803956
Molecular FormulaC26H36N4O8
Molecular Weight532.59 g/mol
Exact Mass532.25
IUPAC Name2,6-bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCCCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C26H36N4O8/c31-20(10-3-1-7-17-29-22(33)12-13-23(29)34)27-16-6-5-9-19(26(37)38)28-21(32)11-4-2-8-18-30-24(35)14-15-25(30)36/h12-15,19H,1-11,16-18H2,(H,27,31)(H,28,32)(H,37,38)
InChIKeyCQXFCBDFVUGNBZ-UHFFFAOYSA-N
XLogP0.81
TPSA170.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 14741041
Crotonyllysine
CID 22838750
Acryloyllysine
CID 53855319
(2S)-6-amino-2-(but-2-enoylamino)hexanoic acid
CID 54183329
2-Amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 57885144
Maleimidocaproyl valine
CID 66850554
DOTA-GA-maleimide
CID 138376278
N6-(3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl)-L-lysine
CID 59776303
(2S)-6-amino-2-[tert-butyl-[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 124091365
(2S)-2-[(2-aminoacetyl)amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid;2,2,2-trifluoroacetic acid
CID 156171402
2-[(2-Aminoacetyl)amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid;2,2,2-trifluoroacetic acid
CID 156171404
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]amino]hexanoic acid;tetrakis(2,2,2-trifluoroacetic acid)
CID 173928457

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid?
The IUPAC name of 2,6-bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid (CID 70803956) is 2,6-bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid.
What is the SMILES notation for 2,6-bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid?
The canonical SMILES for 2,6-bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid is O=C(CCCCCN1C(=O)C=CC1=O)NCCCCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2,6-bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid?
The InChIKey is CQXFCBDFVUGNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O8/c31-20(10-3-1-7-17-29-22(33)12-13-23(29)34)27-16-6-5-9-19(26(37)38)28-21(32)11-4-2-8-18-30-24(35)14-15-25(30)36/h12-15,19H,1-11,16-18H2,(H,27,31)(H,28,32)(H,37,38).
What are the key properties of 2,6-bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid?
2,6-bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid has a molecular weight of 532.59 g/mol, XLogP of 0.81, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid is sourced from PubChem (CID 70803956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).