methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate

C31H42FN3O8 — CID 156528786

About methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate (PubChem CID 156528786) has the molecular formula C31H42FN3O8 and a molecular weight of 603.69 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate
• PubChem CID: 156528786
• Molecular Formula: C31H42FN3O8
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.30
• IUPAC Name: methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate
• SMILES: C=CCn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC(OCC(=O)OC(C)(C)C)[C@H]2C(=O)OC)c2cc(F)ccc21
• InChI: InChI=1S/C31H42FN3O8/c1-9-13-34-17-19(21-16-20(32)10-11-23(21)34)15-22(33-29(39)43-31(5,6)7)27(37)35-14-12-24(26(35)28(38)40-8)41-18-25(36)42-30(2,3)4/h9-11,16-17,22,24,26H,1,12-15,18H2,2-8H3,(H,33,39)/t22-,24?,26-/m0/s1
• InChIKey: QZSVGKGHRCZQLY-NMUSUVFJSA-N
• XLogP: 3.90
• TPSA: 125.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate (CID 156528786) is methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate is C=CCn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC(OCC(=O)OC(C)(C)C)[C@H]2C(=O)OC)c2cc(F)ccc21.

What is the InChIKey of methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate?

The InChIKey is QZSVGKGHRCZQLY-NMUSUVFJSA-N. The full InChI is InChI=1S/C31H42FN3O8/c1-9-13-34-17-19(21-16-20(32)10-11-23(21)34)15-22(33-29(39)43-31(5,6)7)27(37)35-14-12-24(26(35)28(38)40-8)41-18-25(36)42-30(2,3)4/h9-11,16-17,22,24,26H,1,12-15,18H2,2-8H3,(H,33,39)/t22-,24?,26-/m0/s1.

What are the key properties of methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate?

methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate has a molecular weight of 603.69 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 156528786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).