(2S,4S)-4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;sulfane

C28H38N4O4S2 — CID 157384908

About (2S,4S)-4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;sulfane

(2S,4S)-4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;sulfane (PubChem CID 157384908) has the molecular formula C28H38N4O4S2 and a molecular weight of 558.77 g/mol. Its IUPAC name is (2S,4S)-4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;sulfane.

Molecular Properties

• Compound Name: (2S,4S)-4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;sulfane
• PubChem CID: 157384908
• Molecular Formula: C28H38N4O4S2
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.23
• IUPAC Name: (2S,4S)-4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;sulfane
• SMILES: CC1(C)CC=C(c2nc([C@H]3CC(C)(C)O[C@](C)(C(=O)O)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.S.S
• InChI: InChI=1S/C28H34N4O4.2H2S/c1-26(2)10-8-17(9-11-26)23-18(12-22(33)24-30-16-20(15-29)31-24)6-7-21(32-23)19-13-27(3,4)36-28(5,14-19)25(34)35;;/h6-8,16,19H,9-14H2,1-5H3,(H,30,31)(H,34,35);2*1H2/t19-,28-;;/m0../s1
• InChIKey: BLHXLLCNEVZQHW-ITMKQHCZSA-N
• XLogP: 5.44
• TPSA: 128.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;sulfane?

The IUPAC name of (2S,4S)-4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;sulfane (CID 157384908) is (2S,4S)-4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;sulfane.

What is the SMILES notation for (2S,4S)-4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;sulfane?

The canonical SMILES for (2S,4S)-4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;sulfane is CC1(C)CC=C(c2nc([C@H]3CC(C)(C)O[C@](C)(C(=O)O)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.S.S.

What is the InChIKey of (2S,4S)-4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;sulfane?

The InChIKey is BLHXLLCNEVZQHW-ITMKQHCZSA-N. The full InChI is InChI=1S/C28H34N4O4.2H2S/c1-26(2)10-8-17(9-11-26)23-18(12-22(33)24-30-16-20(15-29)31-24)6-7-21(32-23)19-13-27(3,4)36-28(5,14-19)25(34)35;;/h6-8,16,19H,9-14H2,1-5H3,(H,30,31)(H,34,35);2*1H2/t19-,28-;;/m0../s1.

What are the key properties of (2S,4S)-4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;sulfane?

(2S,4S)-4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;sulfane has a molecular weight of 558.77 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[5-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid;sulfane is sourced from PubChem (CID 157384908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).