3-[3-[(2S)-2-[[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid

C42H52ClF2N7O8S — CID 166535928

About 3-[3-[(2S)-2-[[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid

3-[3-[(2S)-2-[[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid (PubChem CID 166535928) has the molecular formula C42H52ClF2N7O8S and a molecular weight of 888.43 g/mol. Its IUPAC name is 3-[3-[(2S)-2-[[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2S)-2-[[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid
• PubChem CID: 166535928
• Molecular Formula: C42H52ClF2N7O8S
• Molecular Weight: 888.43 g/mol
• Exact Mass: 887.33
• IUPAC Name: 3-[3-[(2S)-2-[[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1nc2c(-c3c(Cl)cc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@@H]5CCCN5CCCOCCC(=O)O)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C42H52ClF2N7O8S/c1-41(2,3)59-39(55)49-38-47-34-26(12-13-29(44)35(34)61-38)31-28(43)19-27-33(32(31)45)46-37(58-22-25-9-7-15-50(25)16-8-17-57-18-14-30(53)54)48-36(27)51-20-23-10-11-24(21-51)52(23)40(56)60-42(4,5)6/h12-13,19,23-25H,7-11,14-18,20-22H2,1-6H3,(H,53,54)(H,47,49,55)/t23?,24?,25-/m0/s1
• InChIKey: KVFCYSCTNMPAFW-STEQJIOHSA-N
• XLogP: 8.50
• TPSA: 168.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.43
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-2-[[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid?

The IUPAC name of 3-[3-[(2S)-2-[[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid (CID 166535928) is 3-[3-[(2S)-2-[[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid.

What is the SMILES notation for 3-[3-[(2S)-2-[[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid?

The canonical SMILES for 3-[3-[(2S)-2-[[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid is CC(C)(C)OC(=O)Nc1nc2c(-c3c(Cl)cc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@@H]5CCCN5CCCOCCC(=O)O)nc4c3F)ccc(F)c2s1.

What is the InChIKey of 3-[3-[(2S)-2-[[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid?

The InChIKey is KVFCYSCTNMPAFW-STEQJIOHSA-N. The full InChI is InChI=1S/C42H52ClF2N7O8S/c1-41(2,3)59-39(55)49-38-47-34-26(12-13-29(44)35(34)61-38)31-28(43)19-27-33(32(31)45)46-37(58-22-25-9-7-15-50(25)16-8-17-57-18-14-30(53)54)48-36(27)51-20-23-10-11-24(21-51)52(23)40(56)60-42(4,5)6/h12-13,19,23-25H,7-11,14-18,20-22H2,1-6H3,(H,53,54)(H,47,49,55)/t23?,24?,25-/m0/s1.

What are the key properties of 3-[3-[(2S)-2-[[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid?

3-[3-[(2S)-2-[[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid has a molecular weight of 888.43 g/mol, XLogP of 8.50, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2S)-2-[[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoic acid is sourced from PubChem (CID 166535928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).