2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C34H44N6O10 — CID 102404012

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESCCN(CC)c1ccc(Cc2cc(=O)[nH]c3cc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)ccc23)cc1
InChIInChI=1S/C34H44N6O10/c1-3-40(4-2)26-8-5-23(6-9-26)15-24-16-29(41)36-28-17-25(7-10-27(24)28)35-30(42)18-38(20-32(45)46)13-11-37(19-31(43)44)12-14-39(21-33(47)48)22-34(49)50/h5-10,16-17H,3-4,11-15,18-22H2,1-2H3,(H,35,42)(H,36,41)(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyHUJPKBSXRXFQTF-UHFFFAOYSA-N
MW696.76 g/mol
LogP1.15
Rot. Bonds22

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 102404012) has the molecular formula C34H44N6O10 and a molecular weight of 696.76 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
PubChem CID102404012
Molecular FormulaC34H44N6O10
Molecular Weight696.76 g/mol
Exact Mass696.31
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESCCN(CC)c1ccc(Cc2cc(=O)[nH]c3cc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)ccc23)cc1
InChIInChI=1S/C34H44N6O10/c1-3-40(4-2)26-8-5-23(6-9-26)15-24-16-29(41)36-28-17-25(7-10-27(24)28)35-30(42)18-38(20-32(45)46)13-11-37(19-31(43)44)12-14-39(21-33(47)48)22-34(49)50/h5-10,16-17H,3-4,11-15,18-22H2,1-2H3,(H,35,42)(H,36,41)(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyHUJPKBSXRXFQTF-UHFFFAOYSA-N
XLogP1.15
TPSA224.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 51.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

2-[bis[2-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 101390689
N-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)acetamide
CID 849192
2-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-[4-(diethylamino)phenyl]acetamide
CID 113164445
3-[4-(diethylamino)anilino]-3-oxopropanoic acid
CID 62230045
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102311
2-(3H-benzimidazol-5-yl)-N-[4-(diethylamino)phenyl]acetamide
CID 110772496
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
2-[2-(dimethylamino)ethyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetic acid
CID 107425853
2-(diethylamino)-N-[4-[(2-oxo-1H-quinolin-4-yl)sulfanyl]phenyl]acetamide
CID 162650732
2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc
CID 56659116
2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid
CID 155759731
2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid
CID 102234883

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 102404012) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid is CCN(CC)c1ccc(Cc2cc(=O)[nH]c3cc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)ccc23)cc1.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The InChIKey is HUJPKBSXRXFQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O10/c1-3-40(4-2)26-8-5-23(6-9-26)15-24-16-29(41)36-28-17-25(7-10-27(24)28)35-30(42)18-38(20-32(45)46)13-11-37(19-31(43)44)12-14-39(21-33(47)48)22-34(49)50/h5-10,16-17H,3-4,11-15,18-22H2,1-2H3,(H,35,42)(H,36,41)(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 696.76 g/mol, XLogP of 1.15, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[[4-(diethylamino)phenyl]methyl]-2-oxo-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 102404012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).