methyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate

C30H36N2O5 — CID 11733870

IUPACmethyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)CCC[C@H]1[C@](C#N)(c1ccccc1)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C30H36N2O5/c1-29(2)36-19-25(28(37-29)21-12-7-5-8-13-21)32(3)30(20-31,22-14-9-6-10-15-22)24-16-11-17-26(33)23(24)18-27(34)35-4/h5-10,12-15,23-25,28H,11,16-19H2,1-4H3/t23-,24+,25-,28-,30-/m0/s1
InChIKeyPHZFTKNVAUUEPC-KWDKPLCGSA-N
MW504.63 g/mol
LogP4.78
Rot. Bonds7

About methyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate

methyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate (PubChem CID 11733870) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is methyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate
PubChem CID11733870
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Namemethyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)CCC[C@H]1[C@](C#N)(c1ccccc1)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C30H36N2O5/c1-29(2)36-19-25(28(37-29)21-12-7-5-8-13-21)32(3)30(20-31,22-14-9-6-10-15-22)24-16-11-17-26(33)23(24)18-27(34)35-4/h5-10,12-15,23-25,28H,11,16-19H2,1-4H3/t23-,24+,25-,28-,30-/m0/s1
InChIKeyPHZFTKNVAUUEPC-KWDKPLCGSA-N
XLogP4.78
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,3S,4S,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
CID 15352802
methyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate
CID 10793426
methyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate
CID 14637934
methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylheptanoate
CID 14637936
methyl (3S,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate
CID 134924037
methyl (4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate
CID 134924525
(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile
CID 11144843
methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
CID 15352803
methyl (2S,3S,4S,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate
CID 15352801
dimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 15352804
methyl 2-[(1S,2R)-2-[(S)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-thiophen-2-ylmethyl]-6-oxocyclohexyl]acetate
CID 10962282
methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate
CID 10972318

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate?
The IUPAC name of methyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate (CID 11733870) is methyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate is COC(=O)C[C@@H]1C(=O)CCC[C@H]1[C@](C#N)(c1ccccc1)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of methyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate?
The InChIKey is PHZFTKNVAUUEPC-KWDKPLCGSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-29(2)36-19-25(28(37-29)21-12-7-5-8-13-21)32(3)30(20-31,22-14-9-6-10-15-22)24-16-11-17-26(33)23(24)18-27(34)35-4/h5-10,12-15,23-25,28H,11,16-19H2,1-4H3/t23-,24+,25-,28-,30-/m0/s1.
What are the key properties of methyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate?
methyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate has a molecular weight of 504.63 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate is sourced from PubChem (CID 11733870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).