tert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate

C42H61NO6 — CID 102420018

IUPACtert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate
SMILESCO[C@H]1CC2CCC1(CN(Cc1ccccc1)[C@@H]1CCC[C@H]([C@H](C(=O)OC(C)(C)C)[C@H](O)c3ccccc3)[C@H]1C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C42H61NO6/c1-39(2,3)48-37(45)34-31(35(38(46)49-40(4,5)6)36(44)29-19-14-11-15-20-29)21-16-22-32(34)43(26-28-17-12-10-13-18-28)27-42-24-23-30(41(42,7)8)25-33(42)47-9/h10-15,17-20,30-36,44H,16,21-27H2,1-9H3/t30?,31-,32+,33-,34+,35-,36+,42?/m0/s1
InChIKeyYEOZXUBAAAMQFZ-IZDGQSJNSA-N
MW675.95 g/mol
LogP8.15
Rot. Bonds11

About tert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate

tert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate (PubChem CID 102420018) has the molecular formula C42H61NO6 and a molecular weight of 675.95 g/mol. Its IUPAC name is tert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate
PubChem CID102420018
Molecular FormulaC42H61NO6
Molecular Weight675.95 g/mol
Exact Mass675.45
IUPAC Nametert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate
SMILESCO[C@H]1CC2CCC1(CN(Cc1ccccc1)[C@@H]1CCC[C@H]([C@H](C(=O)OC(C)(C)C)[C@H](O)c3ccccc3)[C@H]1C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C42H61NO6/c1-39(2,3)48-37(45)34-31(35(38(46)49-40(4,5)6)36(44)29-19-14-11-15-20-29)21-16-22-32(34)43(26-28-17-12-10-13-18-28)27-42-24-23-30(41(42,7)8)25-33(42)47-9/h10-15,17-20,30-36,44H,16,21-27H2,1-9H3/t30?,31-,32+,33-,34+,35-,36+,42?/m0/s1
InChIKeyYEOZXUBAAAMQFZ-IZDGQSJNSA-N
XLogP8.15
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.95
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate (CID 102420018) is tert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate is CO[C@H]1CC2CCC1(CN(Cc1ccccc1)[C@@H]1CCC[C@H]([C@H](C(=O)OC(C)(C)C)[C@H](O)c3ccccc3)[C@H]1C(=O)OC(C)(C)C)C2(C)C.
What is the InChIKey of tert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate?
The InChIKey is YEOZXUBAAAMQFZ-IZDGQSJNSA-N. The full InChI is InChI=1S/C42H61NO6/c1-39(2,3)48-37(45)34-31(35(38(46)49-40(4,5)6)36(44)29-19-14-11-15-20-29)21-16-22-32(34)43(26-28-17-12-10-13-18-28)27-42-24-23-30(41(42,7)8)25-33(42)47-9/h10-15,17-20,30-36,44H,16,21-27H2,1-9H3/t30?,31-,32+,33-,34+,35-,36+,42?/m0/s1.
What are the key properties of tert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate?
tert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate has a molecular weight of 675.95 g/mol, XLogP of 8.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 102420018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).