[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate

C35H47NO3 — CID 10816046

IUPAC[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate
SMILESCC[C@@H](C(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1C)Cc1c(C)cc(C)cc1C)[C@H](O)C(C)C
InChIInChI=1S/C35H47NO3/c1-9-31(33(37)23(2)3)35(38)39-34(29-16-11-10-12-17-29)28(8)36(21-30-18-14-13-15-25(30)5)22-32-26(6)19-24(4)20-27(32)7/h10-20,23,28,31,33-34,37H,9,21-22H2,1-8H3/t28-,31+,33+,34-/m0/s1
InChIKeyOHSDLGXWXGYDAW-XCFUUWRKSA-N
MW529.77 g/mol
LogP7.64
Rot. Bonds12

About [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate

[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate (PubChem CID 10816046) has the molecular formula C35H47NO3 and a molecular weight of 529.77 g/mol. Its IUPAC name is [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Name[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate
PubChem CID10816046
Molecular FormulaC35H47NO3
Molecular Weight529.77 g/mol
Exact Mass529.36
IUPAC Name[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate
SMILESCC[C@@H](C(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1C)Cc1c(C)cc(C)cc1C)[C@H](O)C(C)C
InChIInChI=1S/C35H47NO3/c1-9-31(33(37)23(2)3)35(38)39-34(29-16-11-10-12-17-29)28(8)36(21-30-18-14-13-15-25(30)5)22-32-26(6)19-24(4)20-27(32)7/h10-20,23,28,31,33-34,37H,9,21-22H2,1-8H3/t28-,31+,33+,34-/m0/s1
InChIKeyOHSDLGXWXGYDAW-XCFUUWRKSA-N
XLogP7.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.77
LogP ≤ 57.64
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)-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
[(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] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10651432
[(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
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate
CID 134904413
(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)-2-[[(2R)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-1-phenylethanol
CID 93147271
[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate
CID 11250609

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate?
The IUPAC name of [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate (CID 10816046) is [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate?
The canonical SMILES for [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate is CC[C@@H](C(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1C)Cc1c(C)cc(C)cc1C)[C@H](O)C(C)C.
What is the InChIKey of [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate?
The InChIKey is OHSDLGXWXGYDAW-XCFUUWRKSA-N. The full InChI is InChI=1S/C35H47NO3/c1-9-31(33(37)23(2)3)35(38)39-34(29-16-11-10-12-17-29)28(8)36(21-30-18-14-13-15-25(30)5)22-32-26(6)19-24(4)20-27(32)7/h10-20,23,28,31,33-34,37H,9,21-22H2,1-8H3/t28-,31+,33+,34-/m0/s1.
What are the key properties of [(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate?
[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate has a molecular weight of 529.77 g/mol, XLogP of 7.64, 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,3R)-2-ethyl-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 10816046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).