6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid

C40H72N8O12 — CID 122205584

About 6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid

6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid (PubChem CID 122205584) has the molecular formula C40H72N8O12 and a molecular weight of 857.06 g/mol. Its IUPAC name is 6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
• PubChem CID: 122205584
• Molecular Formula: C40H72N8O12
• Molecular Weight: 857.06 g/mol
• Exact Mass: 856.53
• IUPAC Name: 6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
• SMILES: O=C(O)CCCCCNC(=O)CN1CCN(CC(=O)NCCCCCC(=O)O)CCN(CC(=O)NCCCCCC(=O)O)CCN(CC(=O)NCCCCCC(=O)O)CC1
• InChI: InChI=1S/C40H72N8O12/c49-33(41-17-9-1-5-13-37(53)54)29-45-21-23-46(30-34(50)42-18-10-2-6-14-38(55)56)25-27-48(32-36(52)44-20-12-4-8-16-40(59)60)28-26-47(24-22-45)31-35(51)43-19-11-3-7-15-39(57)58/h1-32H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
• InChIKey: XFIKQMFNVDQSFB-UHFFFAOYSA-N
• XLogP: 0.25
• TPSA: 278.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.06
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

The IUPAC name of 6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid (CID 122205584) is 6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

The canonical SMILES for 6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)CN1CCN(CC(=O)NCCCCCC(=O)O)CCN(CC(=O)NCCCCCC(=O)O)CCN(CC(=O)NCCCCCC(=O)O)CC1.

What is the InChIKey of 6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

The InChIKey is XFIKQMFNVDQSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N8O12/c49-33(41-17-9-1-5-13-37(53)54)29-45-21-23-46(30-34(50)42-18-10-2-6-14-38(55)56)25-27-48(32-36(52)44-20-12-4-8-16-40(59)60)28-26-47(24-22-45)31-35(51)43-19-11-3-7-15-39(57)58/h1-32H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60).

What are the key properties of 6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid?

6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid has a molecular weight of 857.06 g/mol, XLogP of 0.25, 32 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 122205584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).