[(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C54H73N3O4 — CID 24799089

IUPAC[(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)COC(C)(C)N1C(=O)O[C@H]([C@@H](O)[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1)[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C54H73N3O4/c1-53(2)41-60-54(3,4)57(53)52(59)61-51(49(36-43-25-13-6-14-26-43)56(39-46-31-19-9-20-32-46)40-47-33-21-10-22-34-47)50(58)48(35-42-23-11-5-12-24-42)55(37-44-27-15-7-16-28-44)38-45-29-17-8-18-30-45/h7-10,15-22,27-34,42-43,48-51,58H,5-6,11-14,23-26,35-41H2,1-4H3/t48-,49-,50-,51-/m0/s1
InChIKeyIRUVGLZCUUITSV-KBQHETQHSA-N
MW828.20 g/mol
LogP11.78
Rot. Bonds18

About [(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

[(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 24799089) has the molecular formula C54H73N3O4 and a molecular weight of 828.20 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID24799089
Molecular FormulaC54H73N3O4
Molecular Weight828.20 g/mol
Exact Mass827.56
IUPAC Name[(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)COC(C)(C)N1C(=O)O[C@H]([C@@H](O)[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1)[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C54H73N3O4/c1-53(2)41-60-54(3,4)57(53)52(59)61-51(49(36-43-25-13-6-14-26-43)56(39-46-31-19-9-20-32-46)40-47-33-21-10-22-34-47)50(58)48(35-42-23-11-5-12-24-42)55(37-44-27-15-7-16-28-44)38-45-29-17-8-18-30-45/h7-10,15-22,27-34,42-43,48-51,58H,5-6,11-14,23-26,35-41H2,1-4H3/t48-,49-,50-,51-/m0/s1
InChIKeyIRUVGLZCUUITSV-KBQHETQHSA-N
XLogP11.78
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.20
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 24799089) is [(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is CC1(C)COC(C)(C)N1C(=O)O[C@H]([C@@H](O)[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1)[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is IRUVGLZCUUITSV-KBQHETQHSA-N. The full InChI is InChI=1S/C54H73N3O4/c1-53(2)41-60-54(3,4)57(53)52(59)61-51(49(36-43-25-13-6-14-26-43)56(39-46-31-19-9-20-32-46)40-47-33-21-10-22-34-47)50(58)48(35-42-23-11-5-12-24-42)55(37-44-27-15-7-16-28-44)38-45-29-17-8-18-30-45/h7-10,15-22,27-34,42-43,48-51,58H,5-6,11-14,23-26,35-41H2,1-4H3/t48-,49-,50-,51-/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
[(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 828.20 g/mol, XLogP of 11.78, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-1,6-dicyclohexyl-2,5-bis(dibenzylamino)-4-hydroxyhexan-3-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 24799089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).