6-[[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane

C112H165N17O22-2 — CID 157080560

About 6-[[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane

6-[[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane (PubChem CID 157080560) has the molecular formula C112H165N17O22-2 and a molecular weight of 2101.65 g/mol. Its IUPAC name is 6-[[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane.

Molecular Properties

• Compound Name: 6-[[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane
• PubChem CID: 157080560
• Molecular Formula: C112H165N17O22-2
• Molecular Weight: 2101.65 g/mol
• Exact Mass: 2100.23
• IUPAC Name: 6-[[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane
• SMILES: C.C.C.CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C1CCCCC1N(CC(=O)OC(C)(C)C)Cc1ccc(C(=O)NCCN(Cc2ccccn2)Cc2ccccn2)cn1.CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C1CCCCC1N(CC(=O)OC(C)(C)C)Cc1ccc(C(=O)O)cn1.O=C([O-])CN(CC(=O)[O-])C1CCCCC1N(CC(=O)O)Cc1ccc(C(=O)NCCN(Cc2ccccn2)Cc2ccccn2)cn1
• InChI: InChI=1S/C45H65N7O7.C33H41N7O7.C31H49N3O8.3CH4/c1-43(2,3)57-39(53)30-51(37-18-10-11-19-38(37)52(31-40(54)58-44(4,5)6)32-41(55)59-45(7,8)9)29-36-21-20-33(26-49-36)42(56)48-24-25-50(27-34-16-12-14-22-46-34)28-35-17-13-15-23-47-35;41-30(42)21-39(28-9-1-2-10-29(28)40(22-31(43)44)23-32(45)46)20-27-12-11-24(17-37-27)33(47)36-15-16-38(18-25-7-3-5-13-34-25)19-26-8-4-6-14-35-26;1-29(2,3)40-25(35)18-33(17-22-15-14-21(16-32-22)28(38)39)23-12-10-11-13-24(23)34(19-26(36)41-30(4,5)6)20-27(37)42-31(7,8)9;;;/h12-17,20-23,26,37-38H,10-11,18-19,24-25,27-32H2,1-9H3,(H,48,56);3-8,11-14,17,28-29H,1-2,9-10,15-16,18-23H2,(H,36,47)(H,41,42)(H,43,44)(H,45,46);14-16,23-24H,10-13,17-20H2,1-9H3,(H,38,39);3*1H4/p-2
• InChIKey: ADMLRRBUJOMWOX-UHFFFAOYSA-L
• XLogP: 11.18
• TPSA: 487.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 47
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2101.65
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane?

The IUPAC name of 6-[[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane (CID 157080560) is 6-[[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane.

What is the SMILES notation for 6-[[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane?

The canonical SMILES for 6-[[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane is C.C.C.CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C1CCCCC1N(CC(=O)OC(C)(C)C)Cc1ccc(C(=O)NCCN(Cc2ccccn2)Cc2ccccn2)cn1.CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C1CCCCC1N(CC(=O)OC(C)(C)C)Cc1ccc(C(=O)O)cn1.O=C([O-])CN(CC(=O)[O-])C1CCCCC1N(CC(=O)O)Cc1ccc(C(=O)NCCN(Cc2ccccn2)Cc2ccccn2)cn1.

What is the InChIKey of 6-[[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane?

The InChIKey is ADMLRRBUJOMWOX-UHFFFAOYSA-L. The full InChI is InChI=1S/C45H65N7O7.C33H41N7O7.C31H49N3O8.3CH4/c1-43(2,3)57-39(53)30-51(37-18-10-11-19-38(37)52(31-40(54)58-44(4,5)6)32-41(55)59-45(7,8)9)29-36-21-20-33(26-49-36)42(56)48-24-25-50(27-34-16-12-14-22-46-34)28-35-17-13-15-23-47-35;41-30(42)21-39(28-9-1-2-10-29(28)40(22-31(43)44)23-32(45)46)20-27-12-11-24(17-37-27)33(47)36-15-16-38(18-25-7-3-5-13-34-25)19-26-8-4-6-14-35-26;1-29(2,3)40-25(35)18-33(17-22-15-14-21(16-32-22)28(38)39)23-12-10-11-13-24(23)34(19-26(36)41-30(4,5)6)20-27(37)42-31(7,8)9;;;/h12-17,20-23,26,37-38H,10-11,18-19,24-25,27-32H2,1-9H3,(H,48,56);3-8,11-14,17,28-29H,1-2,9-10,15-16,18-23H2,(H,36,47)(H,41,42)(H,43,44)(H,45,46);14-16,23-24H,10-13,17-20H2,1-9H3,(H,38,39);3*1H4/p-2.

What are the key properties of 6-[[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane?

6-[[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane has a molecular weight of 2101.65 g/mol, XLogP of 11.18, 47 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane is sourced from PubChem (CID 157080560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).