2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C24H39N5O11 — CID 146322838

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 146322838) has the molecular formula C24H39N5O11 and a molecular weight of 573.60 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 146322838
• Molecular Formula: C24H39N5O11
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.26
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: CN(CCCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)/C=C\C=O
• InChI: InChI=1S/C24H39N5O11/c1-26(20(32)6-5-13-30)8-4-2-3-7-25-19(31)14-28(16-22(35)36)11-9-27(15-21(33)34)10-12-29(17-23(37)38)18-24(39)40/h5-6,13H,2-4,7-12,14-18H2,1H3,(H,25,31)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/b6-5-
• InChIKey: GGOMHAOTZBROJQ-WAYWQWQTSA-N
• XLogP: -2.27
• TPSA: 225.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	-2.27
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-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 146322838) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is CN(CCCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)/C=C\C=O.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The InChIKey is GGOMHAOTZBROJQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C24H39N5O11/c1-26(20(32)6-5-13-30)8-4-2-3-7-25-19(31)14-28(16-22(35)36)11-9-27(15-21(33)34)10-12-29(17-23(37)38)18-24(39)40/h5-6,13H,2-4,7-12,14-18H2,1H3,(H,25,31)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/b6-5-.

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 573.60 g/mol, XLogP of -2.27, 24 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-[5-[methyl-[(Z)-4-oxobut-2-enoyl]amino]pentylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 146322838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).