[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate

C41H59FN4O7 — CID 130409841

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

[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate (PubChem CID 130409841) has the molecular formula C41H59FN4O7 and a molecular weight of 738.94 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
• PubChem CID: 130409841
• Molecular Formula: C41H59FN4O7
• Molecular Weight: 738.94 g/mol
• Exact Mass: 738.44
• IUPAC Name: [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
• SMILES: Cn1c(C(=O)OC[C@@H]2CCCO2)cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CCF)NC(=O)OC(C)(C)C)CC3)ccc21
• InChI: InChI=1S/C41H59FN4O7/c1-41(2,3)53-40(50)44-33(18-20-42)27-12-14-28(15-13-27)38(48)46-21-19-32(26-9-6-5-7-10-26)36(46)37(47)43-30-16-17-34-29(23-30)24-35(45(34)4)39(49)52-25-31-11-8-22-51-31/h16-17,23-24,26-28,31-33,36H,5-15,18-22,25H2,1-4H3,(H,43,47)(H,44,50)/t27?,28?,31-,32-,33+,36-/m0/s1
• InChIKey: HKLBUMHTTVDLPK-TVBHUQQGSA-N
• XLogP: 7.31
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.94
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate (CID 130409841) is [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate.

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

The canonical SMILES for [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate is Cn1c(C(=O)OC[C@@H]2CCCO2)cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CCF)NC(=O)OC(C)(C)C)CC3)ccc21.

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

The InChIKey is HKLBUMHTTVDLPK-TVBHUQQGSA-N. The full InChI is InChI=1S/C41H59FN4O7/c1-41(2,3)53-40(50)44-33(18-20-42)27-12-14-28(15-13-27)38(48)46-21-19-32(26-9-6-5-7-10-26)36(46)37(47)43-30-16-17-34-29(23-30)24-35(45(34)4)39(49)52-25-31-11-8-22-51-31/h16-17,23-24,26-28,31-33,36H,5-15,18-22,25H2,1-4H3,(H,43,47)(H,44,50)/t27?,28?,31-,32-,33+,36-/m0/s1.

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

[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate has a molecular weight of 738.94 g/mol, XLogP of 7.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate is sourced from PubChem (CID 130409841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).