[1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate

C42H55FN4O8 — CID 118100765

About [1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate

[1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate (PubChem CID 118100765) has the molecular formula C42H55FN4O8 and a molecular weight of 762.92 g/mol. Its IUPAC name is [1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate.

Molecular Properties

• Compound Name: [1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate
• PubChem CID: 118100765
• Molecular Formula: C42H55FN4O8
• Molecular Weight: 762.92 g/mol
• Exact Mass: 762.40
• IUPAC Name: [1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate
• SMILES: C=C(OC(OC(=O)CC)C(C)OC)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc2[nH]1
• InChI: InChI=1S/C42H55FN4O8/c1-8-36(48)54-40(26(3)52-7)53-25(2)34-23-30-22-31(18-19-33(30)45-34)44-38(49)37-32(27-12-10-9-11-13-27)20-21-47(37)39(50)29-16-14-28(15-17-29)35(24-43)46-41(51)55-42(4,5)6/h9-13,18-19,22-23,26,28-29,32,35,37,40,45H,2,8,14-17,20-21,24H2,1,3-7H3,(H,44,49)(H,46,51)/t26?,28?,29?,32-,35-,37+,40?/m1/s1
• InChIKey: BXTLCUYWPOJSIZ-GHMBOIRXSA-N
• XLogP: 7.46
• TPSA: 148.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.92
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate?

The IUPAC name of [1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate (CID 118100765) is [1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate.

What is the SMILES notation for [1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate?

The canonical SMILES for [1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate is C=C(OC(OC(=O)CC)C(C)OC)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc2[nH]1.

What is the InChIKey of [1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate?

The InChIKey is BXTLCUYWPOJSIZ-GHMBOIRXSA-N. The full InChI is InChI=1S/C42H55FN4O8/c1-8-36(48)54-40(26(3)52-7)53-25(2)34-23-30-22-31(18-19-33(30)45-34)44-38(49)37-32(27-12-10-9-11-13-27)20-21-47(37)39(50)29-16-14-28(15-17-29)35(24-43)46-41(51)55-42(4,5)6/h9-13,18-19,22-23,26,28-29,32,35,37,40,45H,2,8,14-17,20-21,24H2,1,3-7H3,(H,44,49)(H,46,51)/t26?,28?,29?,32-,35-,37+,40?/m1/s1.

What are the key properties of [1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate?

[1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate has a molecular weight of 762.92 g/mol, XLogP of 7.46, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate is sourced from PubChem (CID 118100765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).