N-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide

C58H73N3O6 — CID 155776417

IUPACN-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide
SMILESCCC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC4(N(C=O)CCN(C)C)CCCCC4)cc3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C58H73N3O6/c1-5-19-52-55(64-40-47-20-10-6-11-21-47)57(66-42-49-24-14-8-15-25-49)56(65-41-48-22-12-7-13-23-48)54(67-52)50-33-28-44(2)51(39-50)38-46-31-29-45(30-32-46)26-18-27-53(63)59-58(34-16-9-17-35-58)61(43-62)37-36-60(3)4/h6-8,10-15,20-25,28-33,39,43,52,54-57H,5,9,16-19,26-27,34-38,40-42H2,1-4H3,(H,59,63)/t52-,54+,55-,56?,57+/m1/s1
InChIKeyZWRABBLYKRWQOX-NVXAMLGZSA-N
MW908.24 g/mol
LogP10.70
Rot. Bonds24

About N-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide

N-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide (PubChem CID 155776417) has the molecular formula C58H73N3O6 and a molecular weight of 908.24 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide
PubChem CID155776417
Molecular FormulaC58H73N3O6
Molecular Weight908.24 g/mol
Exact Mass907.55
IUPAC NameN-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide
SMILESCCC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC4(N(C=O)CCN(C)C)CCCCC4)cc3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C58H73N3O6/c1-5-19-52-55(64-40-47-20-10-6-11-21-47)57(66-42-49-24-14-8-15-25-49)56(65-41-48-22-12-7-13-23-48)54(67-52)50-33-28-44(2)51(39-50)38-46-31-29-45(30-32-46)26-18-27-53(63)59-58(34-16-9-17-35-58)61(43-62)37-36-60(3)4/h6-8,10-15,20-25,28-33,39,43,52,54-57H,5,9,16-19,26-27,34-38,40-42H2,1-4H3,(H,59,63)/t52-,54+,55-,56?,57+/m1/s1
InChIKeyZWRABBLYKRWQOX-NVXAMLGZSA-N
XLogP10.70
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.24
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide 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 N-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide?
The IUPAC name of N-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide (CID 155776417) is N-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide?
The canonical SMILES for N-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide is CCC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC4(N(C=O)CCN(C)C)CCCCC4)cc3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of N-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide?
The InChIKey is ZWRABBLYKRWQOX-NVXAMLGZSA-N. The full InChI is InChI=1S/C58H73N3O6/c1-5-19-52-55(64-40-47-20-10-6-11-21-47)57(66-42-49-24-14-8-15-25-49)56(65-41-48-22-12-7-13-23-48)54(67-52)50-33-28-44(2)51(39-50)38-46-31-29-45(30-32-46)26-18-27-53(63)59-58(34-16-9-17-35-58)61(43-62)37-36-60(3)4/h6-8,10-15,20-25,28-33,39,43,52,54-57H,5,9,16-19,26-27,34-38,40-42H2,1-4H3,(H,59,63)/t52-,54+,55-,56?,57+/m1/s1.
What are the key properties of N-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide?
N-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide has a molecular weight of 908.24 g/mol, XLogP of 10.70, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide is sourced from PubChem (CID 155776417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).