2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid

C29H56N6O8 — CID 177167023

About 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid

2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid (PubChem CID 177167023) has the molecular formula C29H56N6O8 and a molecular weight of 616.80 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
• PubChem CID: 177167023
• Molecular Formula: C29H56N6O8
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.42
• IUPAC Name: 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
• SMILES: CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCCCCC(=O)NCCCC(C)C)CC1.O=CO
• InChI: InChI=1S/C28H54N6O6.CH2O2/c1-4-31-13-15-32(17-18-34(23-28(39)40)20-19-33(16-14-31)22-27(37)38)21-26(36)30-11-7-5-6-10-25(35)29-12-8-9-24(2)3;2-1-3/h24H,4-23H2,1-3H3,(H,29,35)(H,30,36)(H,37,38)(H,39,40);1H,(H,2,3)
• InChIKey: DGEAHBLCHGNKJQ-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 183.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?

The IUPAC name of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid (CID 177167023) is 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid is CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCCCCC(=O)NCCCC(C)C)CC1.O=CO.

What is the InChIKey of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?

The InChIKey is DGEAHBLCHGNKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N6O6.CH2O2/c1-4-31-13-15-32(17-18-34(23-28(39)40)20-19-33(16-14-31)22-27(37)38)21-26(36)30-11-7-5-6-10-25(35)29-12-8-9-24(2)3;2-1-3/h24H,4-23H2,1-3H3,(H,29,35)(H,30,36)(H,37,38)(H,39,40);1H,(H,2,3).

What are the key properties of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?

2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid has a molecular weight of 616.80 g/mol, XLogP of 0.33, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid is sourced from PubChem (CID 177167023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).