[(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate

C28H43N3O4S — CID 99846231

About [(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate

[(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate (PubChem CID 99846231) has the molecular formula C28H43N3O4S and a molecular weight of 517.74 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate
• PubChem CID: 99846231
• Molecular Formula: C28H43N3O4S
• Molecular Weight: 517.74 g/mol
• Exact Mass: 517.30
• IUPAC Name: [(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate
• SMILES: C[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)Sc1ncccc1C(=O)O[C@H](C)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C28H43N3O4S/c1-16-10-7-13-23(18(16)3)30-25(32)20(5)35-28(34)22-12-9-15-29-27(22)36-21(6)26(33)31-24-14-8-11-17(2)19(24)4/h9,12,15-21,23-24H,7-8,10-11,13-14H2,1-6H3,(H,30,32)(H,31,33)/t16-,17-,18+,19+,20-,21+,23-,24-/m1/s1
• InChIKey: VYFYCASABKWRPC-FMROFUNDSA-N
• XLogP: 4.99
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.74
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate?

The IUPAC name of [(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate (CID 99846231) is [(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate.

What is the SMILES notation for [(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate?

The canonical SMILES for [(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)Sc1ncccc1C(=O)O[C@H](C)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C.

What is the InChIKey of [(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate?

The InChIKey is VYFYCASABKWRPC-FMROFUNDSA-N. The full InChI is InChI=1S/C28H43N3O4S/c1-16-10-7-13-23(18(16)3)30-25(32)20(5)35-28(34)22-12-9-15-29-27(22)36-21(6)26(33)31-24-14-8-11-17(2)19(24)4/h9,12,15-21,23-24H,7-8,10-11,13-14H2,1-6H3,(H,30,32)(H,31,33)/t16-,17-,18+,19+,20-,21+,23-,24-/m1/s1.

What are the key properties of [(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate?

[(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate has a molecular weight of 517.74 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 99846231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).