benzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride

C42H57ClN2O3 — CID 139038049

IUPACbenzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride
SMILESCC(C)O.CC(C)[NH+](Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C39H48N2O2.C3H8O.ClH/c1-31(2)41(30-35-24-16-9-17-25-35)37(27-38(42)43-39(3,4)5)36(26-32-18-10-6-11-19-32)40(28-33-20-12-7-13-21-33)29-34-22-14-8-15-23-34;1-3(2)4;/h6-25,31,36-37H,26-30H2,1-5H3;3-4H,1-2H3;1H/t36-,37-;;/m0../s1
InChIKeyFFPSZQWLOVUJOP-ZEUUMAKDSA-N
MW673.38 g/mol
LogP4.29
Rot. Bonds14

About benzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride

benzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride (PubChem CID 139038049) has the molecular formula C42H57ClN2O3 and a molecular weight of 673.38 g/mol. Its IUPAC name is benzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride.

Molecular Properties

Compound Namebenzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride
PubChem CID139038049
Molecular FormulaC42H57ClN2O3
Molecular Weight673.38 g/mol
Exact Mass672.41
IUPAC Namebenzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride
SMILESCC(C)O.CC(C)[NH+](Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C39H48N2O2.C3H8O.ClH/c1-31(2)41(30-35-24-16-9-17-25-35)37(27-38(42)43-39(3,4)5)36(26-32-18-10-6-11-19-32)40(28-33-20-12-7-13-21-33)29-34-22-14-8-15-23-34;1-3(2)4;/h6-25,31,36-37H,26-30H2,1-5H3;3-4H,1-2H3;1H/t36-,37-;;/m0../s1
InChIKeyFFPSZQWLOVUJOP-ZEUUMAKDSA-N
XLogP4.29
TPSA54.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.38
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride with MolForge

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Related Compounds

tert-butyl (3R)-3-(benzhydrylamino)-3-phenylpropanoate
CID 101360672
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)hexanoate
CID 101560604
CID 134941930
CID 134941930
dibenzyl-[(1S,2S,3S,4S)-3,4-diphenyl-2-propan-2-yloxycarbonylcyclopentyl]azanium chloride
CID 139037142
tert-butyl (3R,4S)-3-[benzyl(propan-2-yl)amino]-4-(dibenzylamino)-4-phenylbutanoate
CID 139038051
tert-butyl (3S,4S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-(dibenzylamino)-6-methylheptanoate
CID 139038052
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate
CID 139095586
tert-butylazanium;methanol;(2S)-3-phenyl-2-(tritylamino)propanoate
CID 139146257
tert-butylazanium;(2S)-3-phenyl-2-(tritylamino)propanoate;propan-2-ol
CID 139146258
Pentanoic acid, 3-amino-4-(dibenzylamino)-5-phenyl-, ethyl ester
CID 563906
methyl (2S)-2-[[(2R,3S)-2-(dibenzylamino)-3-hydroxyhexyl]amino]-3-phenylpropanoate
CID 21636701
cyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate
CID 11800530

Frequently Asked Questions

What is the IUPAC name of benzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride?
The IUPAC name of benzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride (CID 139038049) is benzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride.
What is the SMILES notation for benzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride?
The canonical SMILES for benzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride is CC(C)O.CC(C)[NH+](Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride?
The InChIKey is FFPSZQWLOVUJOP-ZEUUMAKDSA-N. The full InChI is InChI=1S/C39H48N2O2.C3H8O.ClH/c1-31(2)41(30-35-24-16-9-17-25-35)37(27-38(42)43-39(3,4)5)36(26-32-18-10-6-11-19-32)40(28-33-20-12-7-13-21-33)29-34-22-14-8-15-23-34;1-3(2)4;/h6-25,31,36-37H,26-30H2,1-5H3;3-4H,1-2H3;1H/t36-,37-;;/m0../s1.
What are the key properties of benzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride?
benzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride has a molecular weight of 673.38 g/mol, XLogP of 4.29, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(3S,4S)-4-(dibenzylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-phenylpentan-3-yl]-propan-2-ylazanium;propan-2-ol;chloride is sourced from PubChem (CID 139038049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).