2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

C25H41N5O11 — CID 146322850

About 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 146322850) has the molecular formula C25H41N5O11 and a molecular weight of 587.63 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• PubChem CID: 146322850
• Molecular Formula: C25H41N5O11
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.28
• IUPAC Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• SMILES: CN(CCCCCCNC(=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/C25H41N5O11/c1-27(21(33)7-6-14-31)9-5-3-2-4-8-26-20(32)15-28(10-12-29(16-22(34)35)17-23(36)37)11-13-30(18-24(38)39)19-25(40)41/h6-7,14H,2-5,8-13,15-19H2,1H3,(H,26,32)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/b7-6-
• InChIKey: RWJQLTRMXJMKIW-SREVYHEPSA-N
• XLogP: -1.88
• TPSA: 225.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	-1.88
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-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (CID 146322850) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is CN(CCCCCCNC(=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-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The InChIKey is RWJQLTRMXJMKIW-SREVYHEPSA-N. The full InChI is InChI=1S/C25H41N5O11/c1-27(21(33)7-6-14-31)9-5-3-2-4-8-26-20(32)15-28(10-12-29(16-22(34)35)17-23(36)37)11-13-30(18-24(38)39)19-25(40)41/h6-7,14H,2-5,8-13,15-19H2,1H3,(H,26,32)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/b7-6-.

What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 587.63 g/mol, XLogP of -1.88, 25 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-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 146322850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).