[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

C40H50F3N7O6 — CID 138596079

About [(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (PubChem CID 138596079) has the molecular formula C40H50F3N7O6 and a molecular weight of 781.88 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 138596079
• Molecular Formula: C40H50F3N7O6
• Molecular Weight: 781.88 g/mol
• Exact Mass: 781.38
• IUPAC Name: [(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• SMILES: CC[C@H](NC(=O)O)C(=O)N1CCC[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C40H50F3N7O6/c1-7-29(46-38(53)54)36(51)48-14-8-9-25(48)18-28-27-12-10-22(41)16-30(27)44-34(28)35-45-31-17-23(42)11-13-32(31)50(35)20-26-15-24(43)19-49(26)37(52)33(21(2)3)47-39(55)56-40(4,5)6/h10-13,16-17,21,24-26,29,33,44,46H,7-9,14-15,18-20H2,1-6H3,(H,47,55)(H,53,54)/t24-,25-,26-,29-,33-/m0/s1
• InChIKey: FNXICYRLCRTDGI-ROHQKSIZSA-N
• XLogP: 6.53
• TPSA: 161.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.88
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (CID 138596079) is [(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is CC[C@H](NC(=O)O)C(=O)N1CCC[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]c2cc(F)ccc12.

What is the InChIKey of [(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The InChIKey is FNXICYRLCRTDGI-ROHQKSIZSA-N. The full InChI is InChI=1S/C40H50F3N7O6/c1-7-29(46-38(53)54)36(51)48-14-8-9-25(48)18-28-27-12-10-22(41)16-30(27)44-34(28)35-45-31-17-23(42)11-13-32(31)50(35)20-26-15-24(43)19-49(26)37(52)33(21(2)3)47-39(55)56-40(4,5)6/h10-13,16-17,21,24-26,29,33,44,46H,7-9,14-15,18-20H2,1-6H3,(H,47,55)(H,53,54)/t24-,25-,26-,29-,33-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 781.88 g/mol, XLogP of 6.53, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 138596079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).