methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate

C35H48FN3O6S — CID 118089456

About methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 118089456) has the molecular formula C35H48FN3O6S and a molecular weight of 657.85 g/mol. Its IUPAC name is methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
• PubChem CID: 118089456
• Molecular Formula: C35H48FN3O6S
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.32
• IUPAC Name: methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
• SMILES: COC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc2s1
• InChI: InChI=1S/C35H48FN3O6S/c1-35(2,3)45-34(43)38-27(20-36)22-10-12-23(13-11-22)32(41)39-17-16-26(21-8-6-5-7-9-21)30(39)31(40)37-25-14-15-28-24(18-25)19-29(46-28)33(42)44-4/h14-15,18-19,21-23,26-27,30H,5-13,16-17,20H2,1-4H3,(H,37,40)(H,38,43)/t22?,23?,26-,27+,30-/m0/s1
• InChIKey: CHNNIAUDPLLCGL-OGDINWQPSA-N
• XLogP: 7.09
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?

The IUPAC name of methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 118089456) is methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?

The canonical SMILES for methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc2s1.

What is the InChIKey of methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?

The InChIKey is CHNNIAUDPLLCGL-OGDINWQPSA-N. The full InChI is InChI=1S/C35H48FN3O6S/c1-35(2,3)45-34(43)38-27(20-36)22-10-12-23(13-11-22)32(41)39-17-16-26(21-8-6-5-7-9-21)30(39)31(40)37-25-14-15-28-24(18-25)19-29(46-28)33(42)44-4/h14-15,18-19,21-23,26-27,30H,5-13,16-17,20H2,1-4H3,(H,37,40)(H,38,43)/t22?,23?,26-,27+,30-/m0/s1.

What are the key properties of methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?

methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 657.85 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 118089456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).