2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate

C24H35N5O11-4 — CID 153397200

IUPAC2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)NCCCCCCN1C(=O)C=CC1=O)CCN(CC(=O)[O-])CC([O-])O
InChIInChI=1S/C24H38N5O11/c30-18(25-7-3-1-2-4-8-29-19(31)5-6-20(29)32)13-27(15-22(35)36)11-9-26(14-21(33)34)10-12-28(16-23(37)38)17-24(39)40/h5-6,23,37H,1-4,7-17H2,(H,25,30)(H,33,34)(H,35,36)(H,39,40)/q-1/p-3
InChIKeyXHCWBESCRITZPW-UHFFFAOYSA-K
MW569.57 g/mol
LogP-7.58
Rot. Bonds23

About 2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate

2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate (PubChem CID 153397200) has the molecular formula C24H35N5O11-4 and a molecular weight of 569.57 g/mol. Its IUPAC name is 2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Name2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate
PubChem CID153397200
Molecular FormulaC24H35N5O11-4
Molecular Weight569.57 g/mol
Exact Mass569.24
IUPAC Name2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)NCCCCCCN1C(=O)C=CC1=O)CCN(CC(=O)[O-])CC([O-])O
InChIInChI=1S/C24H38N5O11/c30-18(25-7-3-1-2-4-8-29-19(31)5-6-20(29)32)13-27(15-22(35)36)11-9-26(14-21(33)34)10-12-28(16-23(37)38)17-24(39)40/h5-6,23,37H,1-4,7-17H2,(H,25,30)(H,33,34)(H,35,36)(H,39,40)/q-1/p-3
InChIKeyXHCWBESCRITZPW-UHFFFAOYSA-K
XLogP-7.58
TPSA239.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.57
LogP ≤ 5-7.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate with MolForge

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Related Compounds

Matraxetan
CID 66893931
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
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 4251659
[((7-Maleimidoheptyl)imino)bis(ethylenenitrilo)]tetraacetic acid
CID 19693325
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[2-hydroperoxyethyl-[2-[6-(prop-2-enoylamino)hexylamino]oxyethyl]amino]ethyl]amino]acetic acid
CID 20659060
2-[4-[2-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 58113763
2-[[2-[[2-[6-(2,5-Dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid
CID 139571749
2-[4,7-Bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 145702655
2-[2-[2-[2-(6-Aminohexylamino)ethyl-(carboxymethyl)amino]ethyl-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]ethylamino]acetic acid
CID 146174281
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 146308028
2-[2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 146322772
2-[2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 146322801

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate?
The IUPAC name of 2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate (CID 153397200) is 2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate.
What is the SMILES notation for 2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate?
The canonical SMILES for 2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate is O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)NCCCCCCN1C(=O)C=CC1=O)CCN(CC(=O)[O-])CC([O-])O.
What is the InChIKey of 2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate?
The InChIKey is XHCWBESCRITZPW-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H38N5O11/c30-18(25-7-3-1-2-4-8-29-19(31)5-6-20(29)32)13-27(15-22(35)36)11-9-26(14-21(33)34)10-12-28(16-23(37)38)17-24(39)40/h5-6,23,37H,1-4,7-17H2,(H,25,30)(H,33,34)(H,35,36)(H,39,40)/q-1/p-3.
What are the key properties of 2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate?
2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate has a molecular weight of 569.57 g/mol, XLogP of -7.58, 23 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxylatomethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl-(2-hydroxy-2-oxidoethyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 153397200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).