[(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate

C32H41NO2 — CID 10576371

IUPAC[(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate
SMILESCCC(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1)Cc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C32H41NO2/c1-7-31(34)35-32(27-17-12-9-13-18-27)25(6)33(21-26-15-10-8-11-16-26)22-30-28(23(2)3)19-14-20-29(30)24(4)5/h8-20,23-25,32H,7,21-22H2,1-6H3/t25-,32-/m0/s1
InChIKeyNTUMEBSHVZJXDX-UKJJDJLKSA-N
MW471.69 g/mol
LogP8.02
Rot. Bonds11

About [(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate

[(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate (PubChem CID 10576371) has the molecular formula C32H41NO2 and a molecular weight of 471.69 g/mol. Its IUPAC name is [(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate.

Molecular Properties

Compound Name[(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate
PubChem CID10576371
Molecular FormulaC32H41NO2
Molecular Weight471.69 g/mol
Exact Mass471.31
IUPAC Name[(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate
SMILESCCC(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1)Cc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C32H41NO2/c1-7-31(34)35-32(27-17-12-9-13-18-27)25(6)33(21-26-15-10-8-11-16-26)22-30-28(23(2)3)19-14-20-29(30)24(4)5/h8-20,23-25,32H,7,21-22H2,1-6H3/t25-,32-/m0/s1
InChIKeyNTUMEBSHVZJXDX-UKJJDJLKSA-N
XLogP8.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate
CID 10720421
[(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate
CID 10896238
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
[(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate
CID 101126541
[(1S,2R)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (4S)-4-methylhexanoate
CID 10791503
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
(1-phenyl-1-propoxypropan-2-yl) propanoate
CID 155148718
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
(2R)-2-(dibenzylamino)pentan-3-one
CID 11219765
ethanol;1-phenylethyl propanoate
CID 175279617
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
(2-phenyl-3-propan-2-ylphenyl) propanoate
CID 90033984

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate?
The IUPAC name of [(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate (CID 10576371) is [(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate.
What is the SMILES notation for [(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate?
The canonical SMILES for [(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate is CCC(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1)Cc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate?
The InChIKey is NTUMEBSHVZJXDX-UKJJDJLKSA-N. The full InChI is InChI=1S/C32H41NO2/c1-7-31(34)35-32(27-17-12-9-13-18-27)25(6)33(21-26-15-10-8-11-16-26)22-30-28(23(2)3)19-14-20-29(30)24(4)5/h8-20,23-25,32H,7,21-22H2,1-6H3/t25-,32-/m0/s1.
What are the key properties of [(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate?
[(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate has a molecular weight of 471.69 g/mol, XLogP of 8.02, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate is sourced from PubChem (CID 10576371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).