[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate

C38H45NO3 — CID 10650575

IUPAC[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate
SMILESCC[C@@H](C(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1C)Cc1c(C)cc(C)cc1C)[C@H](O)c1ccccc1
InChIInChI=1S/C38H45NO3/c1-7-34(36(40)31-17-10-8-11-18-31)38(41)42-37(32-19-12-9-13-20-32)30(6)39(24-33-21-15-14-16-27(33)3)25-35-28(4)22-26(2)23-29(35)5/h8-23,30,34,36-37,40H,7,24-25H2,1-6H3/t30-,34+,36+,37-/m0/s1
InChIKeyDAXZVKNBEZJHMZ-MPWGZMCMSA-N
MW563.78 g/mol
LogP8.36
Rot. Bonds12

About [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate

[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate (PubChem CID 10650575) has the molecular formula C38H45NO3 and a molecular weight of 563.78 g/mol. Its IUPAC name is [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate.

Molecular Properties

Compound Name[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate
PubChem CID10650575
Molecular FormulaC38H45NO3
Molecular Weight563.78 g/mol
Exact Mass563.34
IUPAC Name[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate
SMILESCC[C@@H](C(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1C)Cc1c(C)cc(C)cc1C)[C@H](O)c1ccccc1
InChIInChI=1S/C38H45NO3/c1-7-34(36(40)31-17-10-8-11-18-31)38(41)42-37(32-19-12-9-13-20-32)30(6)39(24-33-21-15-14-16-27(33)3)25-35-28(4)22-26(2)23-29(35)5/h8-23,30,34,36-37,40H,7,24-25H2,1-6H3/t30-,34+,36+,37-/m0/s1
InChIKeyDAXZVKNBEZJHMZ-MPWGZMCMSA-N
XLogP8.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate
CID 10816046
[(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10651432
[(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
[(1S,2R)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (4S)-4-methylhexanoate
CID 10791503
[(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] propanoate
CID 10720421
(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
(2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid
CID 129401479
[(1R,2S)-2-[benzyl-[[2,6-di(propan-2-yl)phenyl]methyl]amino]-1-phenylpropyl] propanoate
CID 10576371
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate
CID 134904413
ethyl [(1R,2R)-2-hydroxy-1,2-diphenylethyl] carbonate
CID 23243327

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate?
The IUPAC name of [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate (CID 10650575) is [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate.
What is the SMILES notation for [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate?
The canonical SMILES for [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate is CC[C@@H](C(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1C)Cc1c(C)cc(C)cc1C)[C@H](O)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate?
The InChIKey is DAXZVKNBEZJHMZ-MPWGZMCMSA-N. The full InChI is InChI=1S/C38H45NO3/c1-7-34(36(40)31-17-10-8-11-18-31)38(41)42-37(32-19-12-9-13-20-32)30(6)39(24-33-21-15-14-16-27(33)3)25-35-28(4)22-26(2)23-29(35)5/h8-23,30,34,36-37,40H,7,24-25H2,1-6H3/t30-,34+,36+,37-/m0/s1.
What are the key properties of [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate?
[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate has a molecular weight of 563.78 g/mol, XLogP of 8.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate is sourced from PubChem (CID 10650575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).