2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane

C100H166Mn4N12O34P2+8 — CID 162281839

IUPAC2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane
SMILESCC(C)OCc1cccnc1CN(CC(=O)O)[C@H]1CCCCC1N(CC(=O)O)CC(=O)O.CC(C)OCc1ccnc(CN(CC(=O)O)[C@H]2CCCCC2N(CC(=O)O)CC(=O)O)c1.CC(C)OP(=O)(O)OCc1ccc(CN(CC(=O)O)[C@H]2CCCCC2N(CC(=O)O)CC(=O)O)nc1.CC(C)OP(=O)(O)OCc1ccnc(CN(CC(=O)O)[C@H]2CCCCC2N(CC(=O)O)CC(=O)O)c1.CCC.CCC.CCC.CCC.[Mn+2].[Mn+2].[Mn+2].[Mn+2]
InChIInChI=1S/2C22H34N3O10P.2C22H33N3O7.4C3H8.4Mn/c1-15(2)35-36(32,33)34-14-16-7-8-23-17(9-16)10-24(11-20(26)27)18-5-3-4-6-19(18)25(12-21(28)29)13-22(30)31;1-15(2)35-36(32,33)34-14-16-7-8-17(23-9-16)10-24(11-20(26)27)18-5-3-4-6-19(18)25(12-21(28)29)13-22(30)31;1-15(2)32-14-16-6-5-9-23-17(16)10-24(11-20(26)27)18-7-3-4-8-19(18)25(12-21(28)29)13-22(30)31;1-15(2)32-14-16-7-8-23-17(9-16)10-24(11-20(26)27)18-5-3-4-6-19(18)25(12-21(28)29)13-22(30)31;4*1-3-2;;;;/h2*7-9,15,18-19H,3-6,10-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33);5-6,9,15,18-19H,3-4,7-8,10-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31);7-9,15,18-19H,3-6,10-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31);4*3H2,1-2H3;;;;/q;;;;;;;;4*+2/t4*18-,19?;;;;;;;;/m0000......../s1
InChIKeyGIATXJKUHLYEHL-LVNLQMCXSA-N
MW2362.18 g/mol
LogP12.59
Rot. Bonds56

About 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane

2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane (PubChem CID 162281839) has the molecular formula C100H166Mn4N12O34P2+8 and a molecular weight of 2362.18 g/mol. Its IUPAC name is 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane.

Molecular Properties

Compound Name2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane
PubChem CID162281839
Molecular FormulaC100H166Mn4N12O34P2+8
Molecular Weight2362.18 g/mol
Exact Mass2360.86
IUPAC Name2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane
SMILESCC(C)OCc1cccnc1CN(CC(=O)O)[C@H]1CCCCC1N(CC(=O)O)CC(=O)O.CC(C)OCc1ccnc(CN(CC(=O)O)[C@H]2CCCCC2N(CC(=O)O)CC(=O)O)c1.CC(C)OP(=O)(O)OCc1ccc(CN(CC(=O)O)[C@H]2CCCCC2N(CC(=O)O)CC(=O)O)nc1.CC(C)OP(=O)(O)OCc1ccnc(CN(CC(=O)O)[C@H]2CCCCC2N(CC(=O)O)CC(=O)O)c1.CCC.CCC.CCC.CCC.[Mn+2].[Mn+2].[Mn+2].[Mn+2]
InChIInChI=1S/2C22H34N3O10P.2C22H33N3O7.4C3H8.4Mn/c1-15(2)35-36(32,33)34-14-16-7-8-23-17(9-16)10-24(11-20(26)27)18-5-3-4-6-19(18)25(12-21(28)29)13-22(30)31;1-15(2)35-36(32,33)34-14-16-7-8-17(23-9-16)10-24(11-20(26)27)18-5-3-4-6-19(18)25(12-21(28)29)13-22(30)31;1-15(2)32-14-16-6-5-9-23-17(16)10-24(11-20(26)27)18-7-3-4-8-19(18)25(12-21(28)29)13-22(30)31;1-15(2)32-14-16-7-8-23-17(9-16)10-24(11-20(26)27)18-5-3-4-6-19(18)25(12-21(28)29)13-22(30)31;4*1-3-2;;;;/h2*7-9,15,18-19H,3-6,10-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33);5-6,9,15,18-19H,3-4,7-8,10-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31);7-9,15,18-19H,3-6,10-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31);4*3H2,1-2H3;;;;/q;;;;;;;;4*+2/t4*18-,19?;;;;;;;;/m0000......../s1
InChIKeyGIATXJKUHLYEHL-LVNLQMCXSA-N
XLogP12.59
TPSA655.06 Ų
H-Bond Donors14
H-Bond Acceptors32
Rotatable Bonds56
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002362.18
LogP ≤ 512.59
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane?
The IUPAC name of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane (CID 162281839) is 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane.
What is the SMILES notation for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane?
The canonical SMILES for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane is CC(C)OCc1cccnc1CN(CC(=O)O)[C@H]1CCCCC1N(CC(=O)O)CC(=O)O.CC(C)OCc1ccnc(CN(CC(=O)O)[C@H]2CCCCC2N(CC(=O)O)CC(=O)O)c1.CC(C)OP(=O)(O)OCc1ccc(CN(CC(=O)O)[C@H]2CCCCC2N(CC(=O)O)CC(=O)O)nc1.CC(C)OP(=O)(O)OCc1ccnc(CN(CC(=O)O)[C@H]2CCCCC2N(CC(=O)O)CC(=O)O)c1.CCC.CCC.CCC.CCC.[Mn+2].[Mn+2].[Mn+2].[Mn+2].
What is the InChIKey of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane?
The InChIKey is GIATXJKUHLYEHL-LVNLQMCXSA-N. The full InChI is InChI=1S/2C22H34N3O10P.2C22H33N3O7.4C3H8.4Mn/c1-15(2)35-36(32,33)34-14-16-7-8-23-17(9-16)10-24(11-20(26)27)18-5-3-4-6-19(18)25(12-21(28)29)13-22(30)31;1-15(2)35-36(32,33)34-14-16-7-8-17(23-9-16)10-24(11-20(26)27)18-5-3-4-6-19(18)25(12-21(28)29)13-22(30)31;1-15(2)32-14-16-6-5-9-23-17(16)10-24(11-20(26)27)18-7-3-4-8-19(18)25(12-21(28)29)13-22(30)31;1-15(2)32-14-16-7-8-23-17(9-16)10-24(11-20(26)27)18-5-3-4-6-19(18)25(12-21(28)29)13-22(30)31;4*1-3-2;;;;/h2*7-9,15,18-19H,3-6,10-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33);5-6,9,15,18-19H,3-4,7-8,10-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31);7-9,15,18-19H,3-6,10-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31);4*3H2,1-2H3;;;;/q;;;;;;;;4*+2/t4*18-,19?;;;;;;;;/m0000......../s1.
What are the key properties of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane?
2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane has a molecular weight of 2362.18 g/mol, XLogP of 12.59, 56 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[3-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[4-(propan-2-yloxymethyl)-2-pyridinyl]methyl]amino]acetic acid;tetrakis(manganese(2+));propane is sourced from PubChem (CID 162281839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).