2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C27H42N6O11 — CID 163523537

About 2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 163523537) has the molecular formula C27H42N6O11 and a molecular weight of 626.66 g/mol. Its IUPAC name is 2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 163523537
• Molecular Formula: C27H42N6O11
• Molecular Weight: 626.66 g/mol
• Exact Mass: 626.29
• IUPAC Name: 2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: CNCCNC(=O)CN(CCN(CC(=O)O)Cc1ccc(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1)CC(=O)O
• InChI: InChI=1S/C27H42N6O11/c1-28-6-7-29-22(34)14-32(17-25(39)40)10-8-30(15-23(35)36)12-20-2-4-21(5-3-20)13-31(16-24(37)38)9-11-33(18-26(41)42)19-27(43)44/h2-5,28H,6-19H2,1H3,(H,29,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
• InChIKey: LRKXNOOBVZKBSU-UHFFFAOYSA-N
• XLogP: -2.35
• TPSA: 240.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.66
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 163523537) is 2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is CNCCNC(=O)CN(CCN(CC(=O)O)Cc1ccc(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1)CC(=O)O.

What is the InChIKey of 2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The InChIKey is LRKXNOOBVZKBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O11/c1-28-6-7-29-22(34)14-32(17-25(39)40)10-8-30(15-23(35)36)12-20-2-4-21(5-3-20)13-31(16-24(37)38)9-11-33(18-26(41)42)19-27(43)44/h2-5,28H,6-19H2,1H3,(H,29,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44).

What are the key properties of 2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 626.66 g/mol, XLogP of -2.35, 25 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 163523537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).