methyl (1R,2S,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate

C31H37NO2 — CID 11385523

IUPACmethyl (1R,2S,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2c(C)cc(C)cc2C)CC[C@@H]1N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C31H37NO2/c1-21-18-22(2)29(23(3)19-21)27-16-17-28(30(27)31(33)34-5)32(20-25-12-8-6-9-13-25)24(4)26-14-10-7-11-15-26/h6-15,18-19,24,27-28,30H,16-17,20H2,1-5H3/t24-,27+,28-,30+/m0/s1
InChIKeyODOXMHVQLWAUSI-BJBOMGFNSA-N
MW455.64 g/mol
LogP6.91
Rot. Bonds7

About methyl (1R,2S,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate

methyl (1R,2S,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate (PubChem CID 11385523) has the molecular formula C31H37NO2 and a molecular weight of 455.64 g/mol. Its IUPAC name is methyl (1R,2S,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate
PubChem CID11385523
Molecular FormulaC31H37NO2
Molecular Weight455.64 g/mol
Exact Mass455.28
IUPAC Namemethyl (1R,2S,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2c(C)cc(C)cc2C)CC[C@@H]1N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C31H37NO2/c1-21-18-22(2)29(23(3)19-21)27-16-17-28(30(27)31(33)34-5)32(20-25-12-8-6-9-13-25)24(4)26-14-10-7-11-15-26/h6-15,18-19,24,27-28,30H,16-17,20H2,1-5H3/t24-,27+,28-,30+/m0/s1
InChIKeyODOXMHVQLWAUSI-BJBOMGFNSA-N
XLogP6.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate (CID 11385523) is methyl (1R,2S,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate is COC(=O)[C@@H]1[C@@H](c2c(C)cc(C)cc2C)CC[C@@H]1N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of methyl (1R,2S,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate?
The InChIKey is ODOXMHVQLWAUSI-BJBOMGFNSA-N. The full InChI is InChI=1S/C31H37NO2/c1-21-18-22(2)29(23(3)19-21)27-16-17-28(30(27)31(33)34-5)32(20-25-12-8-6-9-13-25)24(4)26-14-10-7-11-15-26/h6-15,18-19,24,27-28,30H,16-17,20H2,1-5H3/t24-,27+,28-,30+/m0/s1.
What are the key properties of methyl (1R,2S,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate?
methyl (1R,2S,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate has a molecular weight of 455.64 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-5-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 11385523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).