trans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate

C26H33NO4 — CID 138974787

IUPACtrans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C[C@@H]1CCCC(N(Cc2ccccc2)[C@@H](C)c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C26H33NO4/c1-19(21-13-8-5-9-14-21)27(18-20-11-6-4-7-12-20)23-16-10-15-22(17-24(28)30-2)25(23)26(29)31-3/h4-9,11-14,19,22-23,25H,10,15-18H2,1-3H3/t19-,22-,23?,25-/m0/s1
InChIKeyCUEOJTVMJYDZOO-NEKLXKJXSA-N
MW423.55 g/mol
LogP4.77
Rot. Bonds8

About trans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate

trans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate (PubChem CID 138974787) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is trans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate
PubChem CID138974787
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Nametrans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C[C@@H]1CCCC(N(Cc2ccccc2)[C@@H](C)c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C26H33NO4/c1-19(21-13-8-5-9-14-21)27(18-20-11-6-4-7-12-20)23-16-10-15-22(17-24(28)30-2)25(23)26(29)31-3/h4-9,11-14,19,22-23,25H,10,15-18H2,1-3H3/t19-,22-,23?,25-/m0/s1
InChIKeyCUEOJTVMJYDZOO-NEKLXKJXSA-N
XLogP4.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze trans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,5R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate
CID 10971596
[(1S,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclopentyl]methanol
CID 141015716
trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070
cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10385071
(1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol
CID 135033607
methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 11088469
tert-butyl (1S,2S,5R)-2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 102278739
tert-butyl (1S,2S,3R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-methylcyclopentane-1-carboxylate
CID 11280853
tert-butyl (3R,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-3-carboxylate
CID 11164899
tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate
CID 11763272
(3R,4S)-1-benzyl-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidin-3-ol
CID 16724918
methyl 2-hydroxy-5-(2-methoxy-2-oxoethyl)cyclopentane-1-carboxylate
CID 122550677

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate (CID 138974787) is trans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate is COC(=O)C[C@@H]1CCCC(N(Cc2ccccc2)[C@@H](C)c2ccccc2)[C@H]1C(=O)OC.
What is the InChIKey of trans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate?
The InChIKey is CUEOJTVMJYDZOO-NEKLXKJXSA-N. The full InChI is InChI=1S/C26H33NO4/c1-19(21-13-8-5-9-14-21)27(18-20-11-6-4-7-12-20)23-16-10-15-22(17-24(28)30-2)25(23)26(29)31-3/h4-9,11-14,19,22-23,25H,10,15-18H2,1-3H3/t19-,22-,23?,25-/m0/s1.
What are the key properties of trans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate?
trans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate has a molecular weight of 423.55 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,6S)-2-[benzyl-[(1S)-1-phenylethyl]amino]-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 138974787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).