methyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate

C36H45N3O4 — CID 10793426

IUPACmethyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate
SMILESCC[C@H](CC(=O)OC)[C@](C#N)(CN(Cc1ccccc1)Cc1ccccc1)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C36H45N3O4/c1-6-31(22-33(40)41-5)36(26-37,27-39(23-28-16-10-7-11-17-28)24-29-18-12-8-13-19-29)38(4)32-25-42-35(2,3)43-34(32)30-20-14-9-15-21-30/h7-21,31-32,34H,6,22-25,27H2,1-5H3/t31-,32+,34+,36+/m1/s1
InChIKeyRGSLNPLODNKKCR-PDNNVILQSA-N
MW583.77 g/mol
LogP6.37
Rot. Bonds13

About methyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate

methyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate (PubChem CID 10793426) has the molecular formula C36H45N3O4 and a molecular weight of 583.77 g/mol. Its IUPAC name is methyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate
PubChem CID10793426
Molecular FormulaC36H45N3O4
Molecular Weight583.77 g/mol
Exact Mass583.34
IUPAC Namemethyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate
SMILESCC[C@H](CC(=O)OC)[C@](C#N)(CN(Cc1ccccc1)Cc1ccccc1)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C36H45N3O4/c1-6-31(22-33(40)41-5)36(26-37,27-39(23-28-16-10-7-11-17-28)24-29-18-12-8-13-19-29)38(4)32-25-42-35(2,3)43-34(32)30-20-14-9-15-21-30/h7-21,31-32,34H,6,22-25,27H2,1-5H3/t31-,32+,34+,36+/m1/s1
InChIKeyRGSLNPLODNKKCR-PDNNVILQSA-N
XLogP6.37
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate with MolForge

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Related Compounds

methyl (3R,4R)-4-cyano-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-methylpentanoate
CID 14637932
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 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
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
(2S)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile
CID 10552283
(2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile
CID 10624172
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 (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate?
The IUPAC name of 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) is methyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate.
What is the SMILES notation for methyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate?
The canonical SMILES for methyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate is CC[C@H](CC(=O)OC)[C@](C#N)(CN(Cc1ccccc1)Cc1ccccc1)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of methyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate?
The InChIKey is RGSLNPLODNKKCR-PDNNVILQSA-N. The full InChI is InChI=1S/C36H45N3O4/c1-6-31(22-33(40)41-5)36(26-37,27-39(23-28-16-10-7-11-17-28)24-29-18-12-8-13-19-29)38(4)32-25-42-35(2,3)43-34(32)30-20-14-9-15-21-30/h7-21,31-32,34H,6,22-25,27H2,1-5H3/t31-,32+,34+,36+/m1/s1.
What are the key properties of methyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate?
methyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate has a molecular weight of 583.77 g/mol, XLogP of 6.37, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate is sourced from PubChem (CID 10793426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).