2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C21H33N5O11 — CID 146322844

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 146322844) has the molecular formula C21H33N5O11 and a molecular weight of 531.52 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 146322844
• Molecular Formula: C21H33N5O11
• Molecular Weight: 531.52 g/mol
• Exact Mass: 531.22
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)NCCCN1C(=O)C=CC1=O)CC(O)O
• InChI: InChI=1S/C21H33N5O11/c27-15(22-4-1-5-26-16(28)2-3-17(26)29)10-24(12-19(32)33)8-6-23(11-18(30)31)7-9-25(13-20(34)35)14-21(36)37/h2-3,19,32-33H,1,4-14H2,(H,22,27)(H,30,31)(H,34,35)(H,36,37)
• InChIKey: UOQFKYDXZUANMI-UHFFFAOYSA-N
• XLogP: -4.11
• TPSA: 228.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[2,2-dihydroxyethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 146322844) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

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

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)NCCCN1C(=O)C=CC1=O)CC(O)O.

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

The InChIKey is UOQFKYDXZUANMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O11/c27-15(22-4-1-5-26-16(28)2-3-17(26)29)10-24(12-19(32)33)8-6-23(11-18(30)31)7-9-25(13-20(34)35)14-21(36)37/h2-3,19,32-33H,1,4-14H2,(H,22,27)(H,30,31)(H,34,35)(H,36,37).

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

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 531.52 g/mol, XLogP of -4.11, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 146322844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).