2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C76H142N20O38P2 — CID 157395207

About 2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 157395207) has the molecular formula C76H142N20O38P2 and a molecular weight of 2006.02 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 157395207
• Molecular Formula: C76H142N20O38P2
• Molecular Weight: 2006.02 g/mol
• Exact Mass: 2004.93
• IUPAC Name: 2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=COCN1CCN(COC=O)CCN(CC(O)CN(CC(=O)O)CN(CC(=O)O)CC(O)CN2CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(CC(=O)O)CC1.O=COCN1CCN(COC=O)CCN(CC(O)CN(CN(CC(O)CN2CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CP(=O)(O)O)CP(=O)(O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C39H70N10O18.C37H72N10O20P2/c50-30-65-27-45-11-7-40(1-3-42(21-35(55)56)5-6-44(9-13-45)23-37(59)60)17-33(53)19-48(24-38(61)62)26-49(25-39(63)64)20-34(54)18-41-2-4-43(22-36(57)58)10-14-47(29-67-32-52)16-15-46(12-8-41)28-66-31-51;48-30-65-25-43-11-7-38(1-3-40(21-35(53)54)5-6-42(9-13-43)23-37(57)58)17-33(51)19-46(28-68(59,60)61)24-47(29-69(62,63)64)20-34(52)18-39-2-4-41(22-36(55)56)10-14-45(27-67-32-50)16-15-44(12-8-39)26-66-31-49/h30-34,53-54H,1-29H2,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);30-34,51-52H,1-29H2,(H,53,54)(H,55,56)(H,57,58)(H2,59,60,61)(H2,62,63,64)
• InChIKey: BMMJVZRBWLWIIU-UHFFFAOYSA-N
• XLogP: -12.84
• TPSA: 716.98 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 46
• Rotatable Bonds: 58
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2006.02
LogP ≤ 5	-12.84
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 157395207) is 2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=COCN1CCN(COC=O)CCN(CC(O)CN(CC(=O)O)CN(CC(=O)O)CC(O)CN2CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(CC(=O)O)CC1.O=COCN1CCN(COC=O)CCN(CC(O)CN(CN(CC(O)CN2CCN(COC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CP(=O)(O)O)CP(=O)(O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is BMMJVZRBWLWIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70N10O18.C37H72N10O20P2/c50-30-65-27-45-11-7-40(1-3-42(21-35(55)56)5-6-44(9-13-45)23-37(59)60)17-33(53)19-48(24-38(61)62)26-49(25-39(63)64)20-34(54)18-41-2-4-43(22-36(57)58)10-14-47(29-67-32-52)16-15-46(12-8-41)28-66-31-51;48-30-65-25-43-11-7-38(1-3-40(21-35(53)54)5-6-42(9-13-43)23-37(57)58)17-33(51)19-46(28-68(59,60)61)24-47(29-69(62,63)64)20-34(52)18-39-2-4-41(22-36(55)56)10-14-45(27-67-32-50)16-15-44(12-8-39)26-66-31-49/h30-34,53-54H,1-29H2,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);30-34,51-52H,1-29H2,(H,53,54)(H,55,56)(H,57,58)(H2,59,60,61)(H2,62,63,64).

What are the key properties of 2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 2006.02 g/mol, XLogP of -12.84, 58 rotatable bonds, 16 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 157395207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).