tert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate

C40H53NO4 — CID 102412630

IUPACtert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate
SMILESCOC1CC2CCC1(CN(Cc1ccccc1)[C@H](c1ccc(C)cc1)[C@H](C(=O)OC(C)(C)C)[C@H](O)Cc1ccccc1)C2(C)C
InChIInChI=1S/C40H53NO4/c1-28-18-20-31(21-19-28)36(35(37(43)45-38(2,3)4)33(42)24-29-14-10-8-11-15-29)41(26-30-16-12-9-13-17-30)27-40-23-22-32(39(40,5)6)25-34(40)44-7/h8-21,32-36,42H,22-27H2,1-7H3/t32?,33-,34?,35-,36-,40?/m1/s1
InChIKeyZXJBCWRZRXOESW-XHJFGTPVSA-N
MW611.87 g/mol
LogP7.94
Rot. Bonds12

About tert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate

tert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate (PubChem CID 102412630) has the molecular formula C40H53NO4 and a molecular weight of 611.87 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate
PubChem CID102412630
Molecular FormulaC40H53NO4
Molecular Weight611.87 g/mol
Exact Mass611.40
IUPAC Nametert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate
SMILESCOC1CC2CCC1(CN(Cc1ccccc1)[C@H](c1ccc(C)cc1)[C@H](C(=O)OC(C)(C)C)[C@H](O)Cc1ccccc1)C2(C)C
InChIInChI=1S/C40H53NO4/c1-28-18-20-31(21-19-28)36(35(37(43)45-38(2,3)4)33(42)24-29-14-10-8-11-15-29)41(26-30-16-12-9-13-17-30)27-40-23-22-32(39(40,5)6)25-34(40)44-7/h8-21,32-36,42H,22-27H2,1-7H3/t32?,33-,34?,35-,36-,40?/m1/s1
InChIKeyZXJBCWRZRXOESW-XHJFGTPVSA-N
XLogP7.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.87
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate with MolForge

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Related Compounds

tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate
CID 46845234
tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate
CID 132500170
tert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate
CID 24998766
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
tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate
CID 57287882
tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 69335308
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate
CID 11082131
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318
tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate
CID 10596976
(3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one
CID 11800246
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate?
The IUPAC name of tert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate (CID 102412630) is tert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate?
The canonical SMILES for tert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate is COC1CC2CCC1(CN(Cc1ccccc1)[C@H](c1ccc(C)cc1)[C@H](C(=O)OC(C)(C)C)[C@H](O)Cc1ccccc1)C2(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate?
The InChIKey is ZXJBCWRZRXOESW-XHJFGTPVSA-N. The full InChI is InChI=1S/C40H53NO4/c1-28-18-20-31(21-19-28)36(35(37(43)45-38(2,3)4)33(42)24-29-14-10-8-11-15-29)41(26-30-16-12-9-13-17-30)27-40-23-22-32(39(40,5)6)25-34(40)44-7/h8-21,32-36,42H,22-27H2,1-7H3/t32?,33-,34?,35-,36-,40?/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate?
tert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate has a molecular weight of 611.87 g/mol, XLogP of 7.94, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 102412630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).