4-[3-[(2S)-2-[[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]butanoic acid;gold;(2-methylpropan-2-yl)oxymethanone

C45H53AuClF2N6O8S-2 — CID 175836714

About 4-[3-[(2S)-2-[[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]butanoic acid;gold;(2-methylpropan-2-yl)oxymethanone

4-[3-[(2S)-2-[[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]butanoic acid;gold;(2-methylpropan-2-yl)oxymethanone (PubChem CID 175836714) has the molecular formula C45H53AuClF2N6O8S-2 and a molecular weight of 1108.44 g/mol. Its IUPAC name is 4-[3-[(2S)-2-[[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]butanoic acid;gold;(2-methylpropan-2-yl)oxymethanone.

Molecular Properties

• Compound Name: 4-[3-[(2S)-2-[[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]butanoic acid;gold;(2-methylpropan-2-yl)oxymethanone
• PubChem CID: 175836714
• Molecular Formula: C45H53AuClF2N6O8S-2
• Molecular Weight: 1108.44 g/mol
• Exact Mass: 1107.30
• IUPAC Name: 4-[3-[(2S)-2-[[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]butanoic acid;gold;(2-methylpropan-2-yl)oxymethanone
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OC[C@@H]3CCCN3CCCOCCCC(=O)O)nc3c(F)c(-c4ccc(F)c5s[c-]c(C#N)c45)c(Cl)cc13)C2.CC(C)(C)O[C-]=O.[Au]
• InChI: InChI=1S/C40H44ClF2N6O6S.C5H9O2.Au/c1-40(2,3)55-39(52)49-24-9-10-25(49)20-48(19-24)37-28-17-29(41)33(27-11-12-30(42)36-32(27)23(18-44)22-56-36)34(43)35(28)45-38(46-37)54-21-26-7-4-13-47(26)14-6-16-53-15-5-8-31(50)51;1-5(2,3)7-4-6;/h11-12,17,24-26H,4-10,13-16,19-21H2,1-3H3,(H,50,51);1-3H3;/q2*-1;/t24?,25?,26-;;/m0../s1
• InChIKey: WSKUZWRPSKMXTH-NEYSLNBSSA-N
• XLogP: 8.68
• TPSA: 167.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.44
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-2-[[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]butanoic acid;gold;(2-methylpropan-2-yl)oxymethanone?

The IUPAC name of 4-[3-[(2S)-2-[[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]butanoic acid;gold;(2-methylpropan-2-yl)oxymethanone (CID 175836714) is 4-[3-[(2S)-2-[[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]butanoic acid;gold;(2-methylpropan-2-yl)oxymethanone.

What is the SMILES notation for 4-[3-[(2S)-2-[[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]butanoic acid;gold;(2-methylpropan-2-yl)oxymethanone?

The canonical SMILES for 4-[3-[(2S)-2-[[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]butanoic acid;gold;(2-methylpropan-2-yl)oxymethanone is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OC[C@@H]3CCCN3CCCOCCCC(=O)O)nc3c(F)c(-c4ccc(F)c5s[c-]c(C#N)c45)c(Cl)cc13)C2.CC(C)(C)O[C-]=O.[Au].

What is the InChIKey of 4-[3-[(2S)-2-[[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]butanoic acid;gold;(2-methylpropan-2-yl)oxymethanone?

The InChIKey is WSKUZWRPSKMXTH-NEYSLNBSSA-N. The full InChI is InChI=1S/C40H44ClF2N6O6S.C5H9O2.Au/c1-40(2,3)55-39(52)49-24-9-10-25(49)20-48(19-24)37-28-17-29(41)33(27-11-12-30(42)36-32(27)23(18-44)22-56-36)34(43)35(28)45-38(46-37)54-21-26-7-4-13-47(26)14-6-16-53-15-5-8-31(50)51;1-5(2,3)7-4-6;/h11-12,17,24-26H,4-10,13-16,19-21H2,1-3H3,(H,50,51);1-3H3;/q2*-1;/t24?,25?,26-;;/m0../s1.

What are the key properties of 4-[3-[(2S)-2-[[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]butanoic acid;gold;(2-methylpropan-2-yl)oxymethanone?

4-[3-[(2S)-2-[[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]butanoic acid;gold;(2-methylpropan-2-yl)oxymethanone has a molecular weight of 1108.44 g/mol, XLogP of 8.68, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2S)-2-[[6-chloro-7-(3-cyano-7-fluoro-2H-1-benzothiophen-2-id-4-yl)-8-fluoro-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]butanoic acid;gold;(2-methylpropan-2-yl)oxymethanone is sourced from PubChem (CID 175836714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).