2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C32H54N6O6 — CID 171639408

About 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171639408) has the molecular formula C32H54N6O6 and a molecular weight of 618.82 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171639408
• Molecular Formula: C32H54N6O6
• Molecular Weight: 618.82 g/mol
• Exact Mass: 618.41
• IUPAC Name: 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCC(C)CCCCNC(=O)c1ccc(CNC(=O)CN2CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
• InChI: InChI=1S/C32H54N6O6/c1-4-26(3)8-6-7-13-33-32(44)28-11-9-27(10-12-28)22-34-29(39)23-36-16-14-35(5-2)15-17-37(24-30(40)41)20-21-38(19-18-36)25-31(42)43/h9-12,26H,4-8,13-25H2,1-3H3,(H,33,44)(H,34,39)(H,40,41)(H,42,43)
• InChIKey: PSEMQONVROVLRT-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 145.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171639408) is 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCC(C)CCCCNC(=O)c1ccc(CNC(=O)CN2CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.

What is the InChIKey of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is PSEMQONVROVLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N6O6/c1-4-26(3)8-6-7-13-33-32(44)28-11-9-27(10-12-28)22-34-29(39)23-36-16-14-35(5-2)15-17-37(24-30(40)41)20-21-38(19-18-36)25-31(42)43/h9-12,26H,4-8,13-25H2,1-3H3,(H,33,44)(H,34,39)(H,40,41)(H,42,43).

What are the key properties of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 618.82 g/mol, XLogP of 1.66, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171639408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).