2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetate

C17H24N4O10-4 — CID 21305875

IUPAC2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetate
SMILESO=CCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C17H28N4O10/c22-7-1-2-18-13(23)8-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)12-17(30)31/h7H,1-6,8-12H2,(H,18,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-4
InChIKeyGIMSTIMIOXTWQL-UHFFFAOYSA-J
MW444.40 g/mol
LogP-8.40
Rot. Bonds19

About 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetate

2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetate (PubChem CID 21305875) has the molecular formula C17H24N4O10-4 and a molecular weight of 444.40 g/mol. Its IUPAC name is 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetate.

Molecular Properties

Compound Name2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetate
PubChem CID21305875
Molecular FormulaC17H24N4O10-4
Molecular Weight444.40 g/mol
Exact Mass444.15
IUPAC Name2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetate
SMILESO=CCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C17H28N4O10/c22-7-1-2-18-13(23)8-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)12-17(30)31/h7H,1-6,8-12H2,(H,18,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-4
InChIKeyGIMSTIMIOXTWQL-UHFFFAOYSA-J
XLogP-8.40
TPSA216.41 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 5-8.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetate?
The IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetate (CID 21305875) is 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetate.
What is the SMILES notation for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetate?
The canonical SMILES for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetate is O=CCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetate?
The InChIKey is GIMSTIMIOXTWQL-UHFFFAOYSA-J. The full InChI is InChI=1S/C17H28N4O10/c22-7-1-2-18-13(23)8-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)12-17(30)31/h7H,1-6,8-12H2,(H,18,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-4.
What are the key properties of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetate?
2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetate has a molecular weight of 444.40 g/mol, XLogP of -8.40, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 21305875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).