2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate

C23H34N5O11- — CID 148783026

IUPAC2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate
SMILESO=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)NCCCCCN1C(=O)C=CC1=O)CC(=O)O)CC(=O)O
InChIInChI=1S/C23H35N5O11/c29-17(24-6-2-1-3-7-28-18(30)4-5-19(28)31)12-26(14-21(34)35)10-8-25(13-20(32)33)9-11-27(15-22(36)37)16-23(38)39/h4-5H,1-3,6-16H2,(H,24,29)(H,32,33)(H,34,35)(H,36,37)(H,38,39)/p-1
InChIKeyOKRHTKRGPZDIMT-UHFFFAOYSA-M
MW556.55 g/mol
LogP-3.89
Rot. Bonds22

About 2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate

2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate (PubChem CID 148783026) has the molecular formula C23H34N5O11- and a molecular weight of 556.55 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate
PubChem CID148783026
Molecular FormulaC23H34N5O11-
Molecular Weight556.55 g/mol
Exact Mass556.23
IUPAC Name2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate
SMILESO=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)NCCCCCN1C(=O)C=CC1=O)CC(=O)O)CC(=O)O
InChIInChI=1S/C23H35N5O11/c29-17(24-6-2-1-3-7-28-18(30)4-5-19(28)31)12-26(14-21(34)35)10-8-25(13-20(32)33)9-11-27(15-22(36)37)16-23(38)39/h4-5H,1-3,6-16H2,(H,24,29)(H,32,33)(H,34,35)(H,36,37)(H,38,39)/p-1
InChIKeyOKRHTKRGPZDIMT-UHFFFAOYSA-M
XLogP-3.89
TPSA228.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 5-3.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate?
The IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate (CID 148783026) is 2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate.
What is the SMILES notation for 2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate?
The canonical SMILES for 2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate is O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)NCCCCCN1C(=O)C=CC1=O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate?
The InChIKey is OKRHTKRGPZDIMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H35N5O11/c29-17(24-6-2-1-3-7-28-18(30)4-5-19(28)31)12-26(14-21(34)35)10-8-25(13-20(32)33)9-11-27(15-22(36)37)16-23(38)39/h4-5H,1-3,6-16H2,(H,24,29)(H,32,33)(H,34,35)(H,36,37)(H,38,39)/p-1.
What are the key properties of 2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate?
2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate has a molecular weight of 556.55 g/mol, XLogP of -3.89, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 148783026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).