2-[7-(carboxymethyl)-4-[2-[2-[methyl-[3-oxo-3-(pentylamino)propyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol

C28H55N7O8 — CID 177167151

About 2-[7-(carboxymethyl)-4-[2-[2-[methyl-[3-oxo-3-(pentylamino)propyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol

2-[7-(carboxymethyl)-4-[2-[2-[methyl-[3-oxo-3-(pentylamino)propyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol (PubChem CID 177167151) has the molecular formula C28H55N7O8 and a molecular weight of 617.79 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-[2-[2-[methyl-[3-oxo-3-(pentylamino)propyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol.

Molecular Properties

• Compound Name: 2-[7-(carboxymethyl)-4-[2-[2-[methyl-[3-oxo-3-(pentylamino)propyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
• PubChem CID: 177167151
• Molecular Formula: C28H55N7O8
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.41
• IUPAC Name: 2-[7-(carboxymethyl)-4-[2-[2-[methyl-[3-oxo-3-(pentylamino)propyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
• SMILES: CCCCCNC(=O)CCN(C)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CC1.CO
• InChI: InChI=1S/C27H51N7O7.CH4O/c1-3-4-5-7-28-24(36)6-9-30(2)10-8-29-25(37)21-32-15-17-33(22-26(38)39)13-11-31(19-20-35)12-14-34(18-16-32)23-27(40)41;1-2/h20H,3-19,21-23H2,1-2H3,(H,28,36)(H,29,37)(H,38,39)(H,40,41);2H,1H3
• InChIKey: KZAFPTRJIVOJBM-UHFFFAOYSA-N
• XLogP: -2.07
• TPSA: 186.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[7-(carboxymethyl)-4-[2-[2-[methyl-[3-oxo-3-(pentylamino)propyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The IUPAC name of 2-[7-(carboxymethyl)-4-[2-[2-[methyl-[3-oxo-3-(pentylamino)propyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol (CID 177167151) is 2-[7-(carboxymethyl)-4-[2-[2-[methyl-[3-oxo-3-(pentylamino)propyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol.

What is the SMILES notation for 2-[7-(carboxymethyl)-4-[2-[2-[methyl-[3-oxo-3-(pentylamino)propyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The canonical SMILES for 2-[7-(carboxymethyl)-4-[2-[2-[methyl-[3-oxo-3-(pentylamino)propyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol is CCCCCNC(=O)CCN(C)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CC1.CO.

What is the InChIKey of 2-[7-(carboxymethyl)-4-[2-[2-[methyl-[3-oxo-3-(pentylamino)propyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The InChIKey is KZAFPTRJIVOJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N7O7.CH4O/c1-3-4-5-7-28-24(36)6-9-30(2)10-8-29-25(37)21-32-15-17-33(22-26(38)39)13-11-31(19-20-35)12-14-34(18-16-32)23-27(40)41;1-2/h20H,3-19,21-23H2,1-2H3,(H,28,36)(H,29,37)(H,38,39)(H,40,41);2H,1H3.

What are the key properties of 2-[7-(carboxymethyl)-4-[2-[2-[methyl-[3-oxo-3-(pentylamino)propyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

2-[7-(carboxymethyl)-4-[2-[2-[methyl-[3-oxo-3-(pentylamino)propyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol has a molecular weight of 617.79 g/mol, XLogP of -2.07, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(carboxymethyl)-4-[2-[2-[methyl-[3-oxo-3-(pentylamino)propyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol is sourced from PubChem (CID 177167151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).