2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C26H36N6O8 — CID 58462482

IUPAC2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESC=C1C=C(C)c2ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O)cc2N1
InChIInChI=1S/C26H36N6O8/c1-17-10-18(2)28-21-11-19(4-5-20(17)21)29-23(34)13-32(16-26(39)40)9-7-30(14-24(35)36)6-8-31(15-25(37)38)12-22(33)27-3/h4-5,10-11,28H,2,6-9,12-16H2,1,3H3,(H,27,33)(H,29,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyCUDXCUZSFMZEQP-UHFFFAOYSA-N
MW560.61 g/mol
LogP-0.13
Rot. Bonds17

About 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 58462482) has the molecular formula C26H36N6O8 and a molecular weight of 560.61 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
PubChem CID58462482
Molecular FormulaC26H36N6O8
Molecular Weight560.61 g/mol
Exact Mass560.26
IUPAC Name2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESC=C1C=C(C)c2ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O)cc2N1
InChIInChI=1S/C26H36N6O8/c1-17-10-18(2)28-21-11-19(4-5-20(17)21)29-23(34)13-32(16-26(39)40)9-7-30(14-24(35)36)6-8-31(15-25(37)38)12-22(33)27-3/h4-5,10-11,28H,2,6-9,12-16H2,1,3H3,(H,27,33)(H,29,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyCUDXCUZSFMZEQP-UHFFFAOYSA-N
XLogP-0.13
TPSA191.85 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 5-0.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 58462482) is 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid is C=C1C=C(C)c2ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O)cc2N1.
What is the InChIKey of 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The InChIKey is CUDXCUZSFMZEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O8/c1-17-10-18(2)28-21-11-19(4-5-20(17)21)29-23(34)13-32(16-26(39)40)9-7-30(14-24(35)36)6-8-31(15-25(37)38)12-22(33)27-3/h4-5,10-11,28H,2,6-9,12-16H2,1,3H3,(H,27,33)(H,29,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 560.61 g/mol, XLogP of -0.13, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[(4-methyl-2-methylidene-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 58462482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).