[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C35H47N5O6S2 — CID 99684084

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 99684084) has the molecular formula C35H47N5O6S2 and a molecular weight of 697.92 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 99684084
• Molecular Formula: C35H47N5O6S2
• Molecular Weight: 697.92 g/mol
• Exact Mass: 697.30
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: CC(C)Cn1c(SCC(=O)Nc2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
• InChI: InChI=1S/C35H47N5O6S2/c1-23(2)21-40-33(26-9-8-10-27(20-26)48(43,44)39-15-17-45-18-16-39)37-38-35(40)47-22-32(41)36-30-12-7-6-11-29(30)34(42)46-31-19-25(5)13-14-28(31)24(3)4/h6-12,20,23-25,28,31H,13-19,21-22H2,1-5H3,(H,36,41)/t25-,28+,31-/m1/s1
• InChIKey: DCHAHKXCUJJRKU-KSWBWTIQSA-N
• XLogP: 5.97
• TPSA: 132.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.92
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 99684084) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CC(C)Cn1c(SCC(=O)Nc2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is DCHAHKXCUJJRKU-KSWBWTIQSA-N. The full InChI is InChI=1S/C35H47N5O6S2/c1-23(2)21-40-33(26-9-8-10-27(20-26)48(43,44)39-15-17-45-18-16-39)37-38-35(40)47-22-32(41)36-30-12-7-6-11-29(30)34(42)46-31-19-25(5)13-14-28(31)24(3)4/h6-12,20,23-25,28,31H,13-19,21-22H2,1-5H3,(H,36,41)/t25-,28+,31-/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 697.92 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 99684084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).