2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2,3-di(hexadecanoyloxy)propoxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C57H105N5O15 — CID 11965369

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2,3-di(hexadecanoyloxy)propoxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2,3-di(hexadecanoyloxy)propoxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 11965369) has the molecular formula C57H105N5O15 and a molecular weight of 1100.49 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2,3-di(hexadecanoyloxy)propoxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2,3-di(hexadecanoyloxy)propoxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 11965369
• Molecular Formula: C57H105N5O15
• Molecular Weight: 1100.49 g/mol
• Exact Mass: 1099.76
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2,3-di(hexadecanoyloxy)propoxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)COCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H105N5O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-55(70)75-47-50(77-56(71)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48-76-57(72)49-74-42-41-73-40-31-58-51(63)43-59-32-34-60(44-52(64)65)36-38-62(46-54(68)69)39-37-61(35-33-59)45-53(66)67/h50H,3-49H2,1-2H3,(H,58,63)(H,64,65)(H,66,67)(H,68,69)
• InChIKey: LYVHIAIYIYWSFM-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 251.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 49
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.49
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2,3-di(hexadecanoyloxy)propoxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2,3-di(hexadecanoyloxy)propoxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 11965369) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2,3-di(hexadecanoyloxy)propoxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2,3-di(hexadecanoyloxy)propoxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2,3-di(hexadecanoyloxy)propoxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)COCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2,3-di(hexadecanoyloxy)propoxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is LYVHIAIYIYWSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H105N5O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-55(70)75-47-50(77-56(71)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48-76-57(72)49-74-42-41-73-40-31-58-51(63)43-59-32-34-60(44-52(64)65)36-38-62(46-54(68)69)39-37-61(35-33-59)45-53(66)67/h50H,3-49H2,1-2H3,(H,58,63)(H,64,65)(H,66,67)(H,68,69).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2,3-di(hexadecanoyloxy)propoxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2,3-di(hexadecanoyloxy)propoxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1100.49 g/mol, XLogP of 7.57, 49 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2,3-di(hexadecanoyloxy)propoxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 11965369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).