tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate

C38H46N2O3 — CID 139095586

IUPACtert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H](CC(=O)OC(C)(C)C)[C@H](CO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C38H46N2O3/c1-30(34-23-15-8-16-24-34)40(28-33-21-13-7-14-22-33)35(25-37(42)43-38(2,3)4)36(29-41)39(26-31-17-9-5-10-18-31)27-32-19-11-6-12-20-32/h5-24,30,35-36,41H,25-29H2,1-4H3/t30-,35+,36-/m0/s1
InChIKeyLYOHSKDWFBDBQX-DQDKLZPJSA-N
MW578.80 g/mol
LogP7.41
Rot. Bonds14

About tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate

tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate (PubChem CID 139095586) has the molecular formula C38H46N2O3 and a molecular weight of 578.80 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate
PubChem CID139095586
Molecular FormulaC38H46N2O3
Molecular Weight578.80 g/mol
Exact Mass578.35
IUPAC Nametert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H](CC(=O)OC(C)(C)C)[C@H](CO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C38H46N2O3/c1-30(34-23-15-8-16-24-34)40(28-33-21-13-7-14-22-33)35(25-37(42)43-38(2,3)4)36(29-41)39(26-31-17-9-5-10-18-31)27-32-19-11-6-12-20-32/h5-24,30,35-36,41H,25-29H2,1-4H3/t30-,35+,36-/m0/s1
InChIKeyLYOHSKDWFBDBQX-DQDKLZPJSA-N
XLogP7.41
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate with MolForge

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Related Compounds

tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)hexanoate
CID 101560604
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
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
Ethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate
CID 141416959
ethyl 2-[(6S)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate
CID 143724573
ethyl 2-[(6R)-4-benzyl-6-(2-ethoxy-2-oxoethyl)-1-[(1S)-2-hydroxy-1-phenylethyl]piperazin-2-yl]acetate
CID 143724588
Methyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate
CID 157358171
(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptan-1-ol;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;sulfane
CID 159528870
(3S)-4-(dibenzylamino)butane-1,3-diol;ethyl (3S)-4-(dibenzylamino)-3-hydroxybutanoate
CID 161681611
ethyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate
CID 10897274
ethyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(dibenzylamino)-3-hydroxypentanoate
CID 10919061

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate?
The IUPAC name of tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate (CID 139095586) is tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate?
The canonical SMILES for tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H](CC(=O)OC(C)(C)C)[C@H](CO)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate?
The InChIKey is LYOHSKDWFBDBQX-DQDKLZPJSA-N. The full InChI is InChI=1S/C38H46N2O3/c1-30(34-23-15-8-16-24-34)40(28-33-21-13-7-14-22-33)35(25-37(42)43-38(2,3)4)36(29-41)39(26-31-17-9-5-10-18-31)27-32-19-11-6-12-20-32/h5-24,30,35-36,41H,25-29H2,1-4H3/t30-,35+,36-/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate?
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate has a molecular weight of 578.80 g/mol, XLogP of 7.41, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate is sourced from PubChem (CID 139095586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).