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

C23H32N5O11-3 — CID 153397211

IUPAC2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)NCCCCCN1C(=O)C=CC1=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-3
InChIKeyOKRHTKRGPZDIMT-UHFFFAOYSA-K
MW554.53 g/mol
LogP-6.56
Rot. Bonds22

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

2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetate (PubChem CID 153397211) has the molecular formula C23H32N5O11-3 and a molecular weight of 554.53 g/mol. Its IUPAC name is 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetate.

Molecular Properties

Compound Name2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetate
PubChem CID153397211
Molecular FormulaC23H32N5O11-3
Molecular Weight554.53 g/mol
Exact Mass554.21
IUPAC Name2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)NCCCCCN1C(=O)C=CC1=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-3
InChIKeyOKRHTKRGPZDIMT-UHFFFAOYSA-K
XLogP-6.56
TPSA233.89 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 5-6.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetate?
The IUPAC name of 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetate (CID 153397211) is 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetate.
What is the SMILES notation for 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetate?
The canonical SMILES for 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetate is O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)NCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetate?
The InChIKey is OKRHTKRGPZDIMT-UHFFFAOYSA-K. 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-3.
What are the key properties of 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetate?
2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetate has a molecular weight of 554.53 g/mol, XLogP of -6.56, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 153397211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).