[(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate

C36H40BrNO3 — CID 10651432

IUPAC[(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate
SMILESCc1cc(C)c(CN(Cc2ccccc2Br)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@H](O)c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C36H40BrNO3/c1-24-20-25(2)32(26(3)21-24)23-38(22-31-18-12-13-19-33(31)37)28(5)35(30-16-10-7-11-17-30)41-36(40)27(4)34(39)29-14-8-6-9-15-29/h6-21,27-28,34-35,39H,22-23H2,1-5H3/t27-,28+,34+,35+/m1/s1
InChIKeyZMSSNKDAJXIAJP-WWLMDLKZSA-N
MW614.62 g/mol
LogP8.42
Rot. Bonds11

About [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate

[(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate (PubChem CID 10651432) has the molecular formula C36H40BrNO3 and a molecular weight of 614.62 g/mol. Its IUPAC name is [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate
PubChem CID10651432
Molecular FormulaC36H40BrNO3
Molecular Weight614.62 g/mol
Exact Mass613.22
IUPAC Name[(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate
SMILESCc1cc(C)c(CN(Cc2ccccc2Br)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@H](O)c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C36H40BrNO3/c1-24-20-25(2)32(26(3)21-24)23-38(22-31-18-12-13-19-33(31)37)28(5)35(30-16-10-7-11-17-30)41-36(40)27(4)34(39)29-14-8-6-9-15-29/h6-21,27-28,34-35,39H,22-23H2,1-5H3/t27-,28+,34+,35+/m1/s1
InChIKeyZMSSNKDAJXIAJP-WWLMDLKZSA-N
XLogP8.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.62
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate
CID 10720421
[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate
CID 10650575
[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate
CID 177494577
[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate
CID 10816046
[(1S,2R)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (4S)-4-methylhexanoate
CID 10791503
(3S,4R)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid
CID 87573957
(2R,3S)-2-chloro-4-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-3-phenylpentanoic acid
CID 150708247
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate
CID 134904413
S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101154776
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate
CID 134904503
(2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 12561810

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate?
The IUPAC name of [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate (CID 10651432) is [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate.
What is the SMILES notation for [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate?
The canonical SMILES for [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate is Cc1cc(C)c(CN(Cc2ccccc2Br)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@H](O)c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate?
The InChIKey is ZMSSNKDAJXIAJP-WWLMDLKZSA-N. The full InChI is InChI=1S/C36H40BrNO3/c1-24-20-25(2)32(26(3)21-24)23-38(22-31-18-12-13-19-33(31)37)28(5)35(30-16-10-7-11-17-30)41-36(40)27(4)34(39)29-14-8-6-9-15-29/h6-21,27-28,34-35,39H,22-23H2,1-5H3/t27-,28+,34+,35+/m1/s1.
What are the key properties of [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate?
[(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate has a molecular weight of 614.62 g/mol, XLogP of 8.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 10651432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).