5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid

C29H56N10O13 — CID 166131965

About 5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid

5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid (PubChem CID 166131965) has the molecular formula C29H56N10O13 and a molecular weight of 752.82 g/mol. Its IUPAC name is 5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid
• PubChem CID: 166131965
• Molecular Formula: C29H56N10O13
• Molecular Weight: 752.82 g/mol
• Exact Mass: 752.40
• IUPAC Name: 5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid
• SMILES: NOCC(=O)NCCN(CCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)O)CC1)CCNC(=O)CON
• InChI: InChI=1S/C29H56N10O13/c30-51-20-24(41)33-4-7-35(8-5-34-25(42)21-52-31)6-3-32-23(40)2-1-22(29(49)50)39-15-13-37(18-27(45)46)11-9-36(17-26(43)44)10-12-38(14-16-39)19-28(47)48/h22,27,45-46H,1-21,30-31H2,(H,32,40)(H,33,41)(H,34,42)(H,43,44)(H,47,48)(H,49,50)
• InChIKey: PQYVPGPBHWLZTO-UHFFFAOYSA-N
• XLogP: -6.65
• TPSA: 326.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.82
LogP ≤ 5	-6.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid (CID 166131965) is 5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid is NOCC(=O)NCCN(CCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)O)CC1)CCNC(=O)CON.

What is the InChIKey of 5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid?

The InChIKey is PQYVPGPBHWLZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N10O13/c30-51-20-24(41)33-4-7-35(8-5-34-25(42)21-52-31)6-3-32-23(40)2-1-22(29(49)50)39-15-13-37(18-27(45)46)11-9-36(17-26(43)44)10-12-38(14-16-39)19-28(47)48/h22,27,45-46H,1-21,30-31H2,(H,32,40)(H,33,41)(H,34,42)(H,43,44)(H,47,48)(H,49,50).

What are the key properties of 5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid?

5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid has a molecular weight of 752.82 g/mol, XLogP of -6.65, 24 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[bis[2-[(2-aminooxyacetyl)amino]ethyl]amino]ethylamino]-2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 166131965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).