2-[2-[[6-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(2-hydroxy-2-oxidoethyl)amino]ethyl-(carboxylatomethyl)amino]acetate

C32H35N6O12S-3 — CID 163744450

About 2-[2-[[6-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(2-hydroxy-2-oxidoethyl)amino]ethyl-(carboxylatomethyl)amino]acetate

2-[2-[[6-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(2-hydroxy-2-oxidoethyl)amino]ethyl-(carboxylatomethyl)amino]acetate (PubChem CID 163744450) has the molecular formula C32H35N6O12S-3 and a molecular weight of 727.73 g/mol. Its IUPAC name is 2-[2-[[6-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(2-hydroxy-2-oxidoethyl)amino]ethyl-(carboxylatomethyl)amino]acetate.

Molecular Properties

• Compound Name: 2-[2-[[6-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(2-hydroxy-2-oxidoethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
• PubChem CID: 163744450
• Molecular Formula: C32H35N6O12S-3
• Molecular Weight: 727.73 g/mol
• Exact Mass: 727.21
• IUPAC Name: 2-[2-[[6-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(2-hydroxy-2-oxidoethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
• SMILES: O=C([O-])CN(CCN(Cc1cc(C#Cc2ccc(N=C=S)cc2)cc(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)n1)CC([O-])O)CC(=O)[O-]
• InChI: InChI=1S/C32H37N6O12S/c39-27(40)15-35(7-9-37(17-29(43)44)18-30(45)46)13-25-11-23(2-1-22-3-5-24(6-4-22)33-21-51)12-26(34-25)14-36(16-28(41)42)8-10-38(19-31(47)48)20-32(49)50/h3-6,11-12,27,39H,7-10,13-20H2,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)/q-1/p-2
• InChIKey: LKPWHRCNRLCMNN-UHFFFAOYSA-L
• XLogP: -4.14
• TPSA: 273.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.73
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(2-hydroxy-2-oxidoethyl)amino]ethyl-(carboxylatomethyl)amino]acetate?

The IUPAC name of 2-[2-[[6-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(2-hydroxy-2-oxidoethyl)amino]ethyl-(carboxylatomethyl)amino]acetate (CID 163744450) is 2-[2-[[6-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(2-hydroxy-2-oxidoethyl)amino]ethyl-(carboxylatomethyl)amino]acetate.

What is the SMILES notation for 2-[2-[[6-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(2-hydroxy-2-oxidoethyl)amino]ethyl-(carboxylatomethyl)amino]acetate?

The canonical SMILES for 2-[2-[[6-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(2-hydroxy-2-oxidoethyl)amino]ethyl-(carboxylatomethyl)amino]acetate is O=C([O-])CN(CCN(Cc1cc(C#Cc2ccc(N=C=S)cc2)cc(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)n1)CC([O-])O)CC(=O)[O-].

What is the InChIKey of 2-[2-[[6-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(2-hydroxy-2-oxidoethyl)amino]ethyl-(carboxylatomethyl)amino]acetate?

The InChIKey is LKPWHRCNRLCMNN-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H37N6O12S/c39-27(40)15-35(7-9-37(17-29(43)44)18-30(45)46)13-25-11-23(2-1-22-3-5-24(6-4-22)33-21-51)12-26(34-25)14-36(16-28(41)42)8-10-38(19-31(47)48)20-32(49)50/h3-6,11-12,27,39H,7-10,13-20H2,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)/q-1/p-2.

What are the key properties of 2-[2-[[6-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(2-hydroxy-2-oxidoethyl)amino]ethyl-(carboxylatomethyl)amino]acetate?

2-[2-[[6-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(2-hydroxy-2-oxidoethyl)amino]ethyl-(carboxylatomethyl)amino]acetate has a molecular weight of 727.73 g/mol, XLogP of -4.14, 23 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(2-hydroxy-2-oxidoethyl)amino]ethyl-(carboxylatomethyl)amino]acetate is sourced from PubChem (CID 163744450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).