3-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C32H57N3O12 — CID 57170329

About 3-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

3-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 57170329) has the molecular formula C32H57N3O12 and a molecular weight of 675.82 g/mol. Its IUPAC name is 3-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
• PubChem CID: 57170329
• Molecular Formula: C32H57N3O12
• Molecular Weight: 675.82 g/mol
• Exact Mass: 675.39
• IUPAC Name: 3-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
• SMILES: CC(C)(C)OC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)C(CC(=O)O)C(=O)OC(C)(C)C)CC(=O)O)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H57N3O12/c1-29(2,3)44-25(40)19-34(20-26(41)45-30(4,5)6)14-13-33(18-24(38)39)15-16-35(21-27(42)46-31(7,8)9)22(17-23(36)37)28(43)47-32(10,11)12/h22H,13-21H2,1-12H3,(H,36,37)(H,38,39)
• InChIKey: QQUYBUWGZHPVGV-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 189.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.82
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The IUPAC name of 3-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 57170329) is 3-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

What is the SMILES notation for 3-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The canonical SMILES for 3-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)C(CC(=O)O)C(=O)OC(C)(C)C)CC(=O)O)CC(=O)OC(C)(C)C.

What is the InChIKey of 3-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The InChIKey is QQUYBUWGZHPVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N3O12/c1-29(2,3)44-25(40)19-34(20-26(41)45-30(4,5)6)14-13-33(18-24(38)39)15-16-35(21-27(42)46-31(7,8)9)22(17-23(36)37)28(43)47-32(10,11)12/h22H,13-21H2,1-12H3,(H,36,37)(H,38,39).

What are the key properties of 3-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

3-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 675.82 g/mol, XLogP of 2.19, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 57170329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).