2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid

C42H41F5N2O13 — CID 76720995

About 2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid

2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid (PubChem CID 76720995) has the molecular formula C42H41F5N2O13 and a molecular weight of 876.78 g/mol. Its IUPAC name is 2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid
• PubChem CID: 76720995
• Molecular Formula: C42H41F5N2O13
• Molecular Weight: 876.78 g/mol
• Exact Mass: 876.25
• IUPAC Name: 2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid
• SMILES: Nc1cc(NC(=O)C2C(C(=O)O)C(C=O)C2C(=O)O)cc(C(=O)OCCCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C42H41F5N2O13/c43-41(44,42(45,46)47)16-5-19-59-29-13-9-25(10-14-29)40(58)62-30-11-6-24(7-12-30)8-15-32(51)60-17-3-1-2-4-18-61-39(57)26-20-27(48)22-28(21-26)49-36(52)35-33(37(53)54)31(23-50)34(35)38(55)56/h6-15,20-23,31,33-35H,1-5,16-19,48H2,(H,49,52)(H,53,54)(H,55,56)
• InChIKey: ZWQWAHFEEBYOJU-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 234.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.78
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid?

The IUPAC name of 2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid (CID 76720995) is 2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid.

What is the SMILES notation for 2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid?

The canonical SMILES for 2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid is Nc1cc(NC(=O)C2C(C(=O)O)C(C=O)C2C(=O)O)cc(C(=O)OCCCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)c1.

What is the InChIKey of 2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid?

The InChIKey is ZWQWAHFEEBYOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F5N2O13/c43-41(44,42(45,46)47)16-5-19-59-29-13-9-25(10-14-29)40(58)62-30-11-6-24(7-12-30)8-15-32(51)60-17-3-1-2-4-18-61-39(57)26-20-27(48)22-28(21-26)49-36(52)35-33(37(53)54)31(23-50)34(35)38(55)56/h6-15,20-23,31,33-35H,1-5,16-19,48H2,(H,49,52)(H,53,54)(H,55,56).

What are the key properties of 2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid?

2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid has a molecular weight of 876.78 g/mol, XLogP of 6.60, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 76720995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).