N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide

C42H58Cl2N8O9 — CID 121258882

IUPACN-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide
SMILESC[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCOCCOCCOCCn1cc(C2(NC(=O)COc3ccc(Cl)cc3)CCC(NC(=O)COc3ccc(Cl)cc3)CC2)nn1
InChIInChI=1S/C42H58Cl2N8O9/c1-30-36(48-41(56)46-30)5-3-2-4-6-38(53)45-19-21-57-23-25-59-26-24-58-22-20-52-27-37(50-51-52)42(49-40(55)29-61-35-13-9-32(44)10-14-35)17-15-33(16-18-42)47-39(54)28-60-34-11-7-31(43)8-12-34/h7-14,27,30,33,36H,2-6,15-26,28-29H2,1H3,(H,45,53)(H,47,54)(H,49,55)(H2,46,48,56)/t30-,33?,36+,42?/m0/s1
InChIKeyVAXFQGLRACJPGP-MZPGDPTJSA-N
MW889.88 g/mol
LogP4.30
Rot. Bonds27

About N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide

N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide (PubChem CID 121258882) has the molecular formula C42H58Cl2N8O9 and a molecular weight of 889.88 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide
PubChem CID121258882
Molecular FormulaC42H58Cl2N8O9
Molecular Weight889.88 g/mol
Exact Mass888.37
IUPAC NameN-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide
SMILESC[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCOCCOCCOCCn1cc(C2(NC(=O)COc3ccc(Cl)cc3)CCC(NC(=O)COc3ccc(Cl)cc3)CC2)nn1
InChIInChI=1S/C42H58Cl2N8O9/c1-30-36(48-41(56)46-30)5-3-2-4-6-38(53)45-19-21-57-23-25-59-26-24-58-22-20-52-27-37(50-51-52)42(49-40(55)29-61-35-13-9-32(44)10-14-35)17-15-33(16-18-42)47-39(54)28-60-34-11-7-31(43)8-12-34/h7-14,27,30,33,36H,2-6,15-26,28-29H2,1H3,(H,45,53)(H,47,54)(H,49,55)(H2,46,48,56)/t30-,33?,36+,42?/m0/s1
InChIKeyVAXFQGLRACJPGP-MZPGDPTJSA-N
XLogP4.30
TPSA205.29 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.88
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-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-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide (CID 121258882) is N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-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-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-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-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-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(C2(NC(=O)COc3ccc(Cl)cc3)CCC(NC(=O)COc3ccc(Cl)cc3)CC2)nn1.
What is the InChIKey of N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide?
The InChIKey is VAXFQGLRACJPGP-MZPGDPTJSA-N. The full InChI is InChI=1S/C42H58Cl2N8O9/c1-30-36(48-41(56)46-30)5-3-2-4-6-38(53)45-19-21-57-23-25-59-26-24-58-22-20-52-27-37(50-51-52)42(49-40(55)29-61-35-13-9-32(44)10-14-35)17-15-33(16-18-42)47-39(54)28-60-34-11-7-31(43)8-12-34/h7-14,27,30,33,36H,2-6,15-26,28-29H2,1H3,(H,45,53)(H,47,54)(H,49,55)(H2,46,48,56)/t30-,33?,36+,42?/m0/s1.
What are the key properties of N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide?
N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide has a molecular weight of 889.88 g/mol, XLogP of 4.30, 27 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[4-[1,4-bis[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide is sourced from PubChem (CID 121258882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).