2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid

C32H33N5O12 — CID 102234883

IUPAC2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1ccc2oc(=O)ccc2c1)CCN(CC(=O)O)CC(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C32H33N5O12/c38-26(33-22-3-5-24-20(13-22)1-7-31(46)48-24)15-36(18-29(42)43)11-9-35(17-28(40)41)10-12-37(19-30(44)45)16-27(39)34-23-4-6-25-21(14-23)2-8-32(47)49-25/h1-8,13-14H,9-12,15-19H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyPMSAZEOCLIQVPE-UHFFFAOYSA-N
MW679.64 g/mol
LogP0.64
Rot. Bonds18

About 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid

2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 102234883) has the molecular formula C32H33N5O12 and a molecular weight of 679.64 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid
PubChem CID102234883
Molecular FormulaC32H33N5O12
Molecular Weight679.64 g/mol
Exact Mass679.21
IUPAC Name2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1ccc2oc(=O)ccc2c1)CCN(CC(=O)O)CC(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C32H33N5O12/c38-26(33-22-3-5-24-20(13-22)1-7-31(46)48-24)15-36(18-29(42)43)11-9-35(17-28(40)41)10-12-37(19-30(44)45)16-27(39)34-23-4-6-25-21(14-23)2-8-32(47)49-25/h1-8,13-14H,9-12,15-19H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyPMSAZEOCLIQVPE-UHFFFAOYSA-N
XLogP0.64
TPSA240.24 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.64
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxochromen-6-yl)carbamic acid
CID 18427920
2-(2-methoxyethoxy)-N-(2-oxochromen-6-yl)acetamide
CID 60580990
N'-hydroxy-N-(2-oxochromen-6-yl)octanediamide
CID 86581290
N-(2-oxochromen-6-yl)-3-phenylsulfanylpropanamide
CID 55977915
2-(benzenesulfonyl)-N-(2-oxochromen-6-yl)acetamide
CID 3978190
1-(4-hydroxyphenyl)-3-(2-oxochromen-6-yl)urea
CID 99832234
2-methyl-N-(2-oxochromen-6-yl)butanamide
CID 47294321
2-[bis[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 101390689
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102311
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
CID 4298735
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-oxochromen-6-yl)acetamide
CID 40617668
2-(2,5-dichlorophenyl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
CID 3864431

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid (CID 102234883) is 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1ccc2oc(=O)ccc2c1)CCN(CC(=O)O)CC(=O)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid?
The InChIKey is PMSAZEOCLIQVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O12/c38-26(33-22-3-5-24-20(13-22)1-7-31(46)48-24)15-36(18-29(42)43)11-9-35(17-28(40)41)10-12-37(19-30(44)45)16-27(39)34-23-4-6-25-21(14-23)2-8-32(47)49-25/h1-8,13-14H,9-12,15-19H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid?
2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 679.64 g/mol, XLogP of 0.64, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 102234883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).