2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

C23H37N5O11 — CID 146322773

About 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 146322773) has the molecular formula C23H37N5O11 and a molecular weight of 559.57 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• PubChem CID: 146322773
• Molecular Formula: C23H37N5O11
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.25
• IUPAC Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• SMILES: CN(CCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C(=O)/C=C\C=O
• InChI: InChI=1S/C23H37N5O11/c1-25(19(31)5-4-12-29)7-3-2-6-24-18(30)13-26(8-10-27(14-20(32)33)15-21(34)35)9-11-28(16-22(36)37)17-23(38)39/h4-5,12H,2-3,6-11,13-17H2,1H3,(H,24,30)(H,32,33)(H,34,35)(H,36,37)(H,38,39)/b5-4-
• InChIKey: LOKJTTJUCPPHNJ-PLNGDYQASA-N
• XLogP: -2.66
• TPSA: 225.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	-2.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (CID 146322773) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is CN(CCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C(=O)/C=C\C=O.

What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The InChIKey is LOKJTTJUCPPHNJ-PLNGDYQASA-N. The full InChI is InChI=1S/C23H37N5O11/c1-25(19(31)5-4-12-29)7-3-2-6-24-18(30)13-26(8-10-27(14-20(32)33)15-21(34)35)9-11-28(16-22(36)37)17-23(38)39/h4-5,12H,2-3,6-11,13-17H2,1H3,(H,24,30)(H,32,33)(H,34,35)(H,36,37)(H,38,39)/b5-4-.

What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 559.57 g/mol, XLogP of -2.66, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 146322773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).