2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide

C35H46N6O14 — CID 142401238

IUPAC2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide
SMILESCCN(CCN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.O=CNCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H32N4O10.C17H14N2O4/c1-2-19(9-14(23)24)3-4-20(10-15(25)26)5-6-21(11-16(27)28)7-8-22(12-17(29)30)13-18(31)32;20-9-18-7-8-19-12-5-6-13(21)15-14(12)16(22)10-3-1-2-4-11(10)17(15)23/h2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32);1-6,9,19,21H,7-8H2,(H,18,20)
InChIKeyZNZBXHUNZUMHMJ-UHFFFAOYSA-N
MW774.78 g/mol
LogP-1.04
Rot. Bonds25

About 2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide

2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide (PubChem CID 142401238) has the molecular formula C35H46N6O14 and a molecular weight of 774.78 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide.

Molecular Properties

Compound Name2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide
PubChem CID142401238
Molecular FormulaC35H46N6O14
Molecular Weight774.78 g/mol
Exact Mass774.31
IUPAC Name2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide
SMILESCCN(CCN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.O=CNCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H32N4O10.C17H14N2O4/c1-2-19(9-14(23)24)3-4-20(10-15(25)26)5-6-21(11-16(27)28)7-8-22(12-17(29)30)13-18(31)32;20-9-18-7-8-19-12-5-6-13(21)15-14(12)16(22)10-3-1-2-4-11(10)17(15)23/h2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32);1-6,9,19,21H,7-8H2,(H,18,20)
InChIKeyZNZBXHUNZUMHMJ-UHFFFAOYSA-N
XLogP-1.04
TPSA294.96 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.78
LogP ≤ 5-1.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide?
The IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide (CID 142401238) is 2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide.
What is the SMILES notation for 2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide?
The canonical SMILES for 2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide is CCN(CCN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.O=CNCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide?
The InChIKey is ZNZBXHUNZUMHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O10.C17H14N2O4/c1-2-19(9-14(23)24)3-4-20(10-15(25)26)5-6-21(11-16(27)28)7-8-22(12-17(29)30)13-18(31)32;20-9-18-7-8-19-12-5-6-13(21)15-14(12)16(22)10-3-1-2-4-11(10)17(15)23/h2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32);1-6,9,19,21H,7-8H2,(H,18,20).
What are the key properties of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide?
2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide has a molecular weight of 774.78 g/mol, XLogP of -1.04, 25 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid;N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]formamide is sourced from PubChem (CID 142401238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).