N-[2-[2-[2-[2-[4-[2-chloro-5-[2-[[4-[[2-(4-chlorocyclohexyl)oxyacetyl]amino]cyclohexyl]amino]-2-oxoethoxy]cyclohexyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide

C42H74Cl2N8O9 — CID 140709073

About N-[2-[2-[2-[2-[4-[2-chloro-5-[2-[[4-[[2-(4-chlorocyclohexyl)oxyacetyl]amino]cyclohexyl]amino]-2-oxoethoxy]cyclohexyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide

N-[2-[2-[2-[2-[4-[2-chloro-5-[2-[[4-[[2-(4-chlorocyclohexyl)oxyacetyl]amino]cyclohexyl]amino]-2-oxoethoxy]cyclohexyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide (PubChem CID 140709073) has the molecular formula C42H74Cl2N8O9 and a molecular weight of 906.01 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[4-[2-chloro-5-[2-[[4-[[2-(4-chlorocyclohexyl)oxyacetyl]amino]cyclohexyl]amino]-2-oxoethoxy]cyclohexyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[4-[2-chloro-5-[2-[[4-[[2-(4-chlorocyclohexyl)oxyacetyl]amino]cyclohexyl]amino]-2-oxoethoxy]cyclohexyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide
• PubChem CID: 140709073
• Molecular Formula: C42H74Cl2N8O9
• Molecular Weight: 906.01 g/mol
• Exact Mass: 904.50
• IUPAC Name: N-[2-[2-[2-[2-[4-[2-chloro-5-[2-[[4-[[2-(4-chlorocyclohexyl)oxyacetyl]amino]cyclohexyl]amino]-2-oxoethoxy]cyclohexyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide
• SMILES: C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCOCCOCCOCCN1CC(C2CC(OCC(=O)NC3CCC(NC(=O)COC4CCC(Cl)CC4)CC3)CCC2Cl)NN1
• InChI: InChI=1S/C42H74Cl2N8O9/c1-29-37(49-42(56)46-29)5-3-2-4-6-39(53)45-17-19-57-21-23-59-24-22-58-20-18-52-26-38(50-51-52)35-25-34(15-16-36(35)44)61-28-41(55)48-32-11-9-31(10-12-32)47-40(54)27-60-33-13-7-30(43)8-14-33/h29-38,50-51H,2-28H2,1H3,(H,45,53)(H,47,54)(H,48,55)(H2,46,49,56)/t29-,30?,31?,32?,33?,34?,35?,36?,37+,38?/m0/s1
• InChIKey: FZWYISLWOKMBBQ-FVFOJDDDSA-N
• XLogP: 2.77
• TPSA: 201.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.01
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[4-[2-chloro-5-[2-[[4-[[2-(4-chlorocyclohexyl)oxyacetyl]amino]cyclohexyl]amino]-2-oxoethoxy]cyclohexyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide?

The IUPAC name of N-[2-[2-[2-[2-[4-[2-chloro-5-[2-[[4-[[2-(4-chlorocyclohexyl)oxyacetyl]amino]cyclohexyl]amino]-2-oxoethoxy]cyclohexyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide (CID 140709073) is N-[2-[2-[2-[2-[4-[2-chloro-5-[2-[[4-[[2-(4-chlorocyclohexyl)oxyacetyl]amino]cyclohexyl]amino]-2-oxoethoxy]cyclohexyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[4-[2-chloro-5-[2-[[4-[[2-(4-chlorocyclohexyl)oxyacetyl]amino]cyclohexyl]amino]-2-oxoethoxy]cyclohexyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide?

The canonical SMILES for N-[2-[2-[2-[2-[4-[2-chloro-5-[2-[[4-[[2-(4-chlorocyclohexyl)oxyacetyl]amino]cyclohexyl]amino]-2-oxoethoxy]cyclohexyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide is C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCOCCOCCOCCN1CC(C2CC(OCC(=O)NC3CCC(NC(=O)COC4CCC(Cl)CC4)CC3)CCC2Cl)NN1.

What is the InChIKey of N-[2-[2-[2-[2-[4-[2-chloro-5-[2-[[4-[[2-(4-chlorocyclohexyl)oxyacetyl]amino]cyclohexyl]amino]-2-oxoethoxy]cyclohexyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide?

The InChIKey is FZWYISLWOKMBBQ-FVFOJDDDSA-N. The full InChI is InChI=1S/C42H74Cl2N8O9/c1-29-37(49-42(56)46-29)5-3-2-4-6-39(53)45-17-19-57-21-23-59-24-22-58-20-18-52-26-38(50-51-52)35-25-34(15-16-36(35)44)61-28-41(55)48-32-11-9-31(10-12-32)47-40(54)27-60-33-13-7-30(43)8-14-33/h29-38,50-51H,2-28H2,1H3,(H,45,53)(H,47,54)(H,48,55)(H2,46,49,56)/t29-,30?,31?,32?,33?,34?,35?,36?,37+,38?/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[4-[2-chloro-5-[2-[[4-[[2-(4-chlorocyclohexyl)oxyacetyl]amino]cyclohexyl]amino]-2-oxoethoxy]cyclohexyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide?

N-[2-[2-[2-[2-[4-[2-chloro-5-[2-[[4-[[2-(4-chlorocyclohexyl)oxyacetyl]amino]cyclohexyl]amino]-2-oxoethoxy]cyclohexyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide has a molecular weight of 906.01 g/mol, XLogP of 2.77, 27 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[4-[2-chloro-5-[2-[[4-[[2-(4-chlorocyclohexyl)oxyacetyl]amino]cyclohexyl]amino]-2-oxoethoxy]cyclohexyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide is sourced from PubChem (CID 140709073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).