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

C28H34N2O5S — CID 10962282

IUPACmethyl 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
SMILESCOC(=O)C[C@@H]1C(=O)CCC[C@H]1[C@](C#N)(c1cccs1)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C28H34N2O5S/c1-27(2)34-17-22(26(35-27)19-10-6-5-7-11-19)30(3)28(18-29,24-14-9-15-36-24)21-12-8-13-23(31)20(21)16-25(32)33-4/h5-7,9-11,14-15,20-22,26H,8,12-13,16-17H2,1-4H3/t20-,21+,22-,26-,28+/m0/s1
InChIKeyIZDJZOZOHPLFAS-HWAXAFNWSA-N
MW510.66 g/mol
LogP4.84
Rot. Bonds7

About 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

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 (PubChem CID 10962282) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID10962282
Molecular FormulaC28H34N2O5S
Molecular Weight510.66 g/mol
Exact Mass510.22
IUPAC Namemethyl 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
SMILESCOC(=O)C[C@@H]1C(=O)CCC[C@H]1[C@](C#N)(c1cccs1)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C28H34N2O5S/c1-27(2)34-17-22(26(35-27)19-10-6-5-7-11-19)30(3)28(18-29,24-14-9-15-36-24)21-12-8-13-23(31)20(21)16-25(32)33-4/h5-7,9-11,14-15,20-22,26H,8,12-13,16-17H2,1-4H3/t20-,21+,22-,26-,28+/m0/s1
InChIKeyIZDJZOZOHPLFAS-HWAXAFNWSA-N
XLogP4.84
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@@H]1C(=O)CCC[C@H]1[C@](C#N)(c1cccs1)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is IZDJZOZOHPLFAS-HWAXAFNWSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-27(2)34-17-22(26(35-27)19-10-6-5-7-11-19)30(3)28(18-29,24-14-9-15-36-24)21-12-8-13-23(31)20(21)16-25(32)33-4/h5-7,9-11,14-15,20-22,26H,8,12-13,16-17H2,1-4H3/t20-,21+,22-,26-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 510.66 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10962282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).