2-[[6-[[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]methyl]piperidin-2-yl]methyl-(carboxymethyl)amino]acetic acid

C22H38N4O10 — CID 123764084

About 2-[[6-[[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]methyl]piperidin-2-yl]methyl-(carboxymethyl)amino]acetic acid

2-[[6-[[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]methyl]piperidin-2-yl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 123764084) has the molecular formula C22H38N4O10 and a molecular weight of 518.56 g/mol. Its IUPAC name is 2-[[6-[[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]methyl]piperidin-2-yl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]methyl]piperidin-2-yl]methyl-(carboxymethyl)amino]acetic acid
• PubChem CID: 123764084
• Molecular Formula: C22H38N4O10
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.26
• IUPAC Name: 2-[[6-[[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]methyl]piperidin-2-yl]methyl-(carboxymethyl)amino]acetic acid
• SMILES: COC(=O)CN(CCN(CC(=O)OC)CC1CCCC(CN(CC(=O)O)CC(=O)O)N1)CC(=O)OC
• InChI: InChI=1S/C22H38N4O10/c1-34-20(31)13-24(7-8-25(14-21(32)35-2)15-22(33)36-3)9-16-5-4-6-17(23-16)10-26(11-18(27)28)12-19(29)30/h16-17,23H,4-15H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: RUMMFCFJNAVJDK-UHFFFAOYSA-N
• XLogP: -1.91
• TPSA: 175.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]methyl]piperidin-2-yl]methyl-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[6-[[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]methyl]piperidin-2-yl]methyl-(carboxymethyl)amino]acetic acid (CID 123764084) is 2-[[6-[[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]methyl]piperidin-2-yl]methyl-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[6-[[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]methyl]piperidin-2-yl]methyl-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[6-[[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]methyl]piperidin-2-yl]methyl-(carboxymethyl)amino]acetic acid is COC(=O)CN(CCN(CC(=O)OC)CC1CCCC(CN(CC(=O)O)CC(=O)O)N1)CC(=O)OC.

What is the InChIKey of 2-[[6-[[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]methyl]piperidin-2-yl]methyl-(carboxymethyl)amino]acetic acid?

The InChIKey is RUMMFCFJNAVJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O10/c1-34-20(31)13-24(7-8-25(14-21(32)35-2)15-22(33)36-3)9-16-5-4-6-17(23-16)10-26(11-18(27)28)12-19(29)30/h16-17,23H,4-15H2,1-3H3,(H,27,28)(H,29,30).

What are the key properties of 2-[[6-[[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]methyl]piperidin-2-yl]methyl-(carboxymethyl)amino]acetic acid?

2-[[6-[[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]methyl]piperidin-2-yl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 518.56 g/mol, XLogP of -1.91, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]methyl]piperidin-2-yl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 123764084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).