[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-[[2-[(2S)-2-cyano-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-sulfonate

C27H44N4O9S — CID 88575725

About [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-[[2-[(2S)-2-cyano-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-sulfonate

[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-[[2-[(2S)-2-cyano-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-sulfonate (PubChem CID 88575725) has the molecular formula C27H44N4O9S and a molecular weight of 600.74 g/mol. Its IUPAC name is [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-[[2-[(2S)-2-cyano-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-sulfonate.

Molecular Properties

• Compound Name: [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-[[2-[(2S)-2-cyano-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-sulfonate
• PubChem CID: 88575725
• Molecular Formula: C27H44N4O9S
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.28
• IUPAC Name: [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-[[2-[(2S)-2-cyano-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-sulfonate
• SMILES: CC1(C)C[C@@H](C#N)N(C(=O)CNC2(C)CCN(S(=O)(=O)OC[C@@]34OC[C@H]5OC(C)(C)O[C@H]5[C@@H]3OC(C)(C)O4)CC2)C1
• InChI: InChI=1S/C27H44N4O9S/c1-23(2)12-18(13-28)31(16-23)20(32)14-29-26(7)8-10-30(11-9-26)41(33,34)36-17-27-22(39-25(5,6)40-27)21-19(15-35-27)37-24(3,4)38-21/h18-19,21-22,29H,8-12,14-17H2,1-7H3/t18-,19+,21+,22-,27-/m0/s1
• InChIKey: YEYFZCSJKWIZFF-ZDMHSMRUSA-N
• XLogP: 1.24
• TPSA: 148.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-[[2-[(2S)-2-cyano-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-sulfonate?

The IUPAC name of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-[[2-[(2S)-2-cyano-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-sulfonate (CID 88575725) is [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-[[2-[(2S)-2-cyano-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-sulfonate.

What is the SMILES notation for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-[[2-[(2S)-2-cyano-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-sulfonate?

The canonical SMILES for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-[[2-[(2S)-2-cyano-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-sulfonate is CC1(C)C[C@@H](C#N)N(C(=O)CNC2(C)CCN(S(=O)(=O)OC[C@@]34OC[C@H]5OC(C)(C)O[C@H]5[C@@H]3OC(C)(C)O4)CC2)C1.

What is the InChIKey of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-[[2-[(2S)-2-cyano-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-sulfonate?

The InChIKey is YEYFZCSJKWIZFF-ZDMHSMRUSA-N. The full InChI is InChI=1S/C27H44N4O9S/c1-23(2)12-18(13-28)31(16-23)20(32)14-29-26(7)8-10-30(11-9-26)41(33,34)36-17-27-22(39-25(5,6)40-27)21-19(15-35-27)37-24(3,4)38-21/h18-19,21-22,29H,8-12,14-17H2,1-7H3/t18-,19+,21+,22-,27-/m0/s1.

What are the key properties of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-[[2-[(2S)-2-cyano-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-sulfonate?

[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-[[2-[(2S)-2-cyano-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-sulfonate has a molecular weight of 600.74 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-[[2-[(2S)-2-cyano-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidine-1-sulfonate is sourced from PubChem (CID 88575725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).