tert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate

C32H39NO2 — CID 11225171

IUPACtert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1[C@H](Cc2ccccc2)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C32H39NO2/c1-24(27-18-12-7-13-19-27)33(23-26-16-10-6-11-17-26)30-28(22-25-14-8-5-9-15-25)20-21-29(30)31(34)35-32(2,3)4/h5-19,24,28-30H,20-23H2,1-4H3/t24-,28-,29+,30-/m0/s1
InChIKeyCCGOUDAWEAJYNY-ZPNBPFPUSA-N
MW469.67 g/mol
LogP7.23
Rot. Bonds8

About tert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate

tert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate (PubChem CID 11225171) has the molecular formula C32H39NO2 and a molecular weight of 469.67 g/mol. Its IUPAC name is tert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
PubChem CID11225171
Molecular FormulaC32H39NO2
Molecular Weight469.67 g/mol
Exact Mass469.30
IUPAC Nametert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1[C@H](Cc2ccccc2)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C32H39NO2/c1-24(27-18-12-7-13-19-27)33(23-26-16-10-6-11-17-26)30-28(22-25-14-8-5-9-15-25)20-21-29(30)31(34)35-32(2,3)4/h5-19,24,28-30H,20-23H2,1-4H3/t24-,28-,29+,30-/m0/s1
InChIKeyCCGOUDAWEAJYNY-ZPNBPFPUSA-N
XLogP7.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate (CID 11225171) is tert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1[C@H](Cc2ccccc2)CC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate?
The InChIKey is CCGOUDAWEAJYNY-ZPNBPFPUSA-N. The full InChI is InChI=1S/C32H39NO2/c1-24(27-18-12-7-13-19-27)33(23-26-16-10-6-11-17-26)30-28(22-25-14-8-5-9-15-25)20-21-29(30)31(34)35-32(2,3)4/h5-19,24,28-30H,20-23H2,1-4H3/t24-,28-,29+,30-/m0/s1.
What are the key properties of tert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate?
tert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate has a molecular weight of 469.67 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,3S)-3-benzyl-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 11225171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).