2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid

C38H36N6O10 — CID 170689430

IUPAC2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NCCN1C(=O)c2cccc3cccc(c23)C1=O)CC(=O)NCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C38H36N6O10/c45-29(39-13-15-43-35(51)25-9-1-5-23-6-2-10-26(33(23)25)36(43)52)19-41(21-31(47)48)17-18-42(22-32(49)50)20-30(46)40-14-16-44-37(53)27-11-3-7-24-8-4-12-28(34(24)27)38(44)54/h1-12H,13-22H2,(H,39,45)(H,40,46)(H,47,48)(H,49,50)
InChIKeyBMQPGHZRFZYVOA-UHFFFAOYSA-N
MW736.74 g/mol
LogP0.89
Rot. Bonds17

About 2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid

2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid (PubChem CID 170689430) has the molecular formula C38H36N6O10 and a molecular weight of 736.74 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid
PubChem CID170689430
Molecular FormulaC38H36N6O10
Molecular Weight736.74 g/mol
Exact Mass736.25
IUPAC Name2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NCCN1C(=O)c2cccc3cccc(c23)C1=O)CC(=O)NCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C38H36N6O10/c45-29(39-13-15-43-35(51)25-9-1-5-23-6-2-10-26(33(23)25)36(43)52)19-41(21-31(47)48)17-18-42(22-32(49)50)20-30(46)40-14-16-44-37(53)27-11-3-7-24-8-4-12-28(34(24)27)38(44)54/h1-12H,13-22H2,(H,39,45)(H,40,46)(H,47,48)(H,49,50)
InChIKeyBMQPGHZRFZYVOA-UHFFFAOYSA-N
XLogP0.89
TPSA214.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.74
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid with MolForge

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Related Compounds

2-[2-[carboxy(carboxymethyl)amino]ethyl-[2-[2-[18-[2-[[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethylamino]-2-oxoethyl]amino]acetic acid
CID 10396317
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-phenylethyl)propanamide
CID 113202430
tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 170689434
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione
CID 44553380
2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 171345958
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)butanamide
CID 9050347
N-[2-(benzenesulfonyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 55734054
2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 53348110
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid (CID 170689430) is 2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCN1C(=O)c2cccc3cccc(c23)C1=O)CC(=O)NCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid?
The InChIKey is BMQPGHZRFZYVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O10/c45-29(39-13-15-43-35(51)25-9-1-5-23-6-2-10-26(33(23)25)36(43)52)19-41(21-31(47)48)17-18-42(22-32(49)50)20-30(46)40-14-16-44-37(53)27-11-3-7-24-8-4-12-28(34(24)27)38(44)54/h1-12H,13-22H2,(H,39,45)(H,40,46)(H,47,48)(H,49,50).
What are the key properties of 2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid?
2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid has a molecular weight of 736.74 g/mol, XLogP of 0.89, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 170689430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).