2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C22H33N5O11 — CID 146322833

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 146322833) has the molecular formula C22H33N5O11 and a molecular weight of 543.53 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 146322833
• Molecular Formula: C22H33N5O11
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.22
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C22H33N5O11/c28-16(23-5-1-2-6-27-17(29)3-4-18(27)30)11-25(13-20(33)34)9-7-24(12-19(31)32)8-10-26(14-21(35)36)15-22(37)38/h3-4H,1-2,5-15H2,(H,23,28)(H,31,32)(H,33,34)(H,35,36)(H,37,38)
• InChIKey: SSSWSHNQQQQEBS-UHFFFAOYSA-N
• XLogP: -2.95
• TPSA: 225.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	5
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-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 146322833) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The InChIKey is SSSWSHNQQQQEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O11/c28-16(23-5-1-2-6-27-17(29)3-4-18(27)30)11-25(13-20(33)34)9-7-24(12-19(31)32)8-10-26(14-21(35)36)15-22(37)38/h3-4H,1-2,5-15H2,(H,23,28)(H,31,32)(H,33,34)(H,35,36)(H,37,38).

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[4-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 543.53 g/mol, XLogP of -2.95, 21 rotatable bonds, 5 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-(2,5-dioxopyrrol-1-yl)butylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 146322833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).