2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid

C42H61N3O13 — CID 67737067

About 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid

2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid (PubChem CID 67737067) has the molecular formula C42H61N3O13 and a molecular weight of 815.96 g/mol. Its IUPAC name is 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
• PubChem CID: 67737067
• Molecular Formula: C42H61N3O13
• Molecular Weight: 815.96 g/mol
• Exact Mass: 815.42
• IUPAC Name: 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)C(Cc1ccc(OCC(=O)OCc2ccccc2)cc1)CN(CC(=O)O)CC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C42H61N3O13/c1-40(2,3)56-36(50)25-43(23-34(46)47)19-20-45(27-38(52)58-42(7,8)9)32(22-44(24-35(48)49)26-37(51)57-41(4,5)6)21-30-15-17-33(18-16-30)54-29-39(53)55-28-31-13-11-10-12-14-31/h10-18,32H,19-29H2,1-9H3,(H,46,47)(H,48,49)
• InChIKey: KJPOZQLNASPSFK-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 198.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.96
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?

The IUPAC name of 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid (CID 67737067) is 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid is CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)C(Cc1ccc(OCC(=O)OCc2ccccc2)cc1)CN(CC(=O)O)CC(=O)OC(C)(C)C)CC(=O)O.

What is the InChIKey of 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?

The InChIKey is KJPOZQLNASPSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61N3O13/c1-40(2,3)56-36(50)25-43(23-34(46)47)19-20-45(27-38(52)58-42(7,8)9)32(22-44(24-35(48)49)26-37(51)57-41(4,5)6)21-30-15-17-33(18-16-30)54-29-39(53)55-28-31-13-11-10-12-14-31/h10-18,32H,19-29H2,1-9H3,(H,46,47)(H,48,49).

What are the key properties of 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?

2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid has a molecular weight of 815.96 g/mol, XLogP of 3.82, 23 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 67737067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).