2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylcarbamoyl]amino]ethyl]amino]acetic acid

C22H32N6O12 — CID 71091192

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylcarbamoyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylcarbamoyl]amino]ethyl]amino]acetic acid (PubChem CID 71091192) has the molecular formula C22H32N6O12 and a molecular weight of 572.53 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylcarbamoyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylcarbamoyl]amino]ethyl]amino]acetic acid
• PubChem CID: 71091192
• Molecular Formula: C22H32N6O12
• Molecular Weight: 572.53 g/mol
• Exact Mass: 572.21
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylcarbamoyl]amino]ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C22H32N6O12/c29-15(3-6-28-16(30)1-2-17(28)31)23-4-5-24-22(40)27(14-21(38)39)10-9-25(11-18(32)33)7-8-26(12-19(34)35)13-20(36)37/h1-2H,3-14H2,(H,23,29)(H,24,40)(H,32,33)(H,34,35)(H,36,37)(H,38,39)
• InChIKey: LHVXDAPVFCHEHU-UHFFFAOYSA-N
• XLogP: -3.63
• TPSA: 254.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	-3.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylcarbamoyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylcarbamoyl]amino]ethyl]amino]acetic acid (CID 71091192) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylcarbamoyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylcarbamoyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylcarbamoyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylcarbamoyl]amino]ethyl]amino]acetic acid?

The InChIKey is LHVXDAPVFCHEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O12/c29-15(3-6-28-16(30)1-2-17(28)31)23-4-5-24-22(40)27(14-21(38)39)10-9-25(11-18(32)33)7-8-26(12-19(34)35)13-20(36)37/h1-2H,3-14H2,(H,23,29)(H,24,40)(H,32,33)(H,34,35)(H,36,37)(H,38,39).

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylcarbamoyl]amino]ethyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylcarbamoyl]amino]ethyl]amino]acetic acid has a molecular weight of 572.53 g/mol, XLogP of -3.63, 20 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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylcarbamoyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 71091192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).