2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[[4-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]acetate;2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[2-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetate;tetrakis(iron(3+));tetrahydrate

C64H98Fe4N12O32 — CID 167699743

About 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[[4-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]acetate;2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[2-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetate;tetrakis(iron(3+));tetrahydrate

2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[[4-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]acetate;2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[2-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetate;tetrakis(iron(3+));tetrahydrate (PubChem CID 167699743) has the molecular formula C64H98Fe4N12O32 and a molecular weight of 1770.92 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[[4-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]acetate;2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[2-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetate;tetrakis(iron(3+));tetrahydrate.

Molecular Properties

• Compound Name: 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[[4-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]acetate;2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[2-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetate;tetrakis(iron(3+));tetrahydrate
• PubChem CID: 167699743
• Molecular Formula: C64H98Fe4N12O32
• Molecular Weight: 1770.92 g/mol
• Exact Mass: 1770.38
• IUPAC Name: 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[[4-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]acetate;2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[2-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetate;tetrakis(iron(3+));tetrahydrate
• SMILES: O.O.O.O.O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)NC1CCC(NC(=O)CN(CC(=O)[O-])[C@@H]2CCCC[C@H]2N(CC(=O)[O-])CC(=O)[O-])CC1.O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)NCCNC(=O)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]
• InChI: InChI=1S/C34H54N6O14.C30H48N6O14.4Fe.4H2O/c41-27(13-37(15-29(43)44)23-5-1-3-7-25(23)39(17-31(47)48)18-32(49)50)35-21-9-11-22(12-10-21)36-28(42)14-38(16-30(45)46)24-6-2-4-8-26(24)40(19-33(51)52)20-34(53)54;37-23(11-33(13-25(39)40)19-5-1-3-7-21(19)35(15-27(43)44)16-28(45)46)31-9-10-32-24(38)12-34(14-26(41)42)20-6-2-4-8-22(20)36(17-29(47)48)18-30(49)50;;;;;;;;/h21-26H,1-20H2,(H,35,41)(H,36,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54);19-22H,1-18H2,(H,31,37)(H,32,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50);;;;;4*1H2/q;;4*+3;;;;/p-12/t21?,22?,23-,24-,25-,26-;19-,20-,21-,22-;;;;;;;;/m11......../s1
• InChIKey: DBZUJTWXJAIZBL-QJHGWFGRSA-B
• XLogP: -22.90
• TPSA: 749.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 45
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1770.92
LogP ≤ 5	-22.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[[4-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]acetate;2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[2-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetate;tetrakis(iron(3+));tetrahydrate?

The IUPAC name of 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[[4-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]acetate;2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[2-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetate;tetrakis(iron(3+));tetrahydrate (CID 167699743) is 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[[4-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]acetate;2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[2-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetate;tetrakis(iron(3+));tetrahydrate.

What is the SMILES notation for 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[[4-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]acetate;2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[2-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetate;tetrakis(iron(3+));tetrahydrate?

The canonical SMILES for 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[[4-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]acetate;2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[2-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetate;tetrakis(iron(3+));tetrahydrate is O.O.O.O.O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)NC1CCC(NC(=O)CN(CC(=O)[O-])[C@@H]2CCCC[C@H]2N(CC(=O)[O-])CC(=O)[O-])CC1.O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)NCCNC(=O)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].

What is the InChIKey of 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[[4-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]acetate;2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[2-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetate;tetrakis(iron(3+));tetrahydrate?

The InChIKey is DBZUJTWXJAIZBL-QJHGWFGRSA-B. The full InChI is InChI=1S/C34H54N6O14.C30H48N6O14.4Fe.4H2O/c41-27(13-37(15-29(43)44)23-5-1-3-7-25(23)39(17-31(47)48)18-32(49)50)35-21-9-11-22(12-10-21)36-28(42)14-38(16-30(45)46)24-6-2-4-8-26(24)40(19-33(51)52)20-34(53)54;37-23(11-33(13-25(39)40)19-5-1-3-7-21(19)35(15-27(43)44)16-28(45)46)31-9-10-32-24(38)12-34(14-26(41)42)20-6-2-4-8-22(20)36(17-29(47)48)18-30(49)50;;;;;;;;/h21-26H,1-20H2,(H,35,41)(H,36,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54);19-22H,1-18H2,(H,31,37)(H,32,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50);;;;;4*1H2/q;;4*+3;;;;/p-12/t21?,22?,23-,24-,25-,26-;19-,20-,21-,22-;;;;;;;;/m11......../s1.

What are the key properties of 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[[4-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]acetate;2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[2-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetate;tetrakis(iron(3+));tetrahydrate?

2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[[4-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]acetate;2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[2-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetate;tetrakis(iron(3+));tetrahydrate has a molecular weight of 1770.92 g/mol, XLogP of -22.90, 45 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[[4-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]acetate;2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-[2-[2-[[2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetate;tetrakis(iron(3+));tetrahydrate is sourced from PubChem (CID 167699743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).