(2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;prop-2-enyl 4-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]indazol-3-yl]benzoate;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate

C130H123N15O23S2 — CID 159311763

About (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;prop-2-enyl 4-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]indazol-3-yl]benzoate;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate

(2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;prop-2-enyl 4-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]indazol-3-yl]benzoate;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate (PubChem CID 159311763) has the molecular formula C130H123N15O23S2 and a molecular weight of 2327.63 g/mol. Its IUPAC name is (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;prop-2-enyl 4-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]indazol-3-yl]benzoate;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate.

Molecular Properties

• Compound Name: (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;prop-2-enyl 4-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]indazol-3-yl]benzoate;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate
• PubChem CID: 159311763
• Molecular Formula: C130H123N15O23S2
• Molecular Weight: 2327.63 g/mol
• Exact Mass: 2325.84
• IUPAC Name: (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;prop-2-enyl 4-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]indazol-3-yl]benzoate;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate
• SMILES: C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)C[C@@H](CCCCNC(=O)CCCCC4SCC5NC(=O)NC54)C(=O)O)cc3)c3ccccc23)cc1.C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)OCCCNC(=O)CCCCC4SCC5NC(=O)NC54)cc3)c3ccccc23)cc1.C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C41H45N5O7S.C37H39N5O6S.C28H21N3O6.C24H18N2O4/c1-2-23-53-40(51)28-16-14-27(15-17-28)37-31-10-3-4-11-33(31)46(45-37)30-20-18-26(19-21-30)34(47)24-29(39(49)50)9-7-8-22-42-36(48)13-6-5-12-35-38-32(25-54-35)43-41(52)44-38;1-2-21-47-35(44)25-14-12-24(13-15-25)33-28-8-3-4-9-30(28)42(41-33)27-18-16-26(17-19-27)36(45)48-22-7-20-38-32(43)11-6-5-10-31-34-29(23-49-31)39-37(46)40-34;1-2-17-36-27(34)19-9-7-18(8-10-19)26-22-5-3-4-6-23(22)30(29-26)21-13-11-20(12-14-21)28(35)37-31-24(32)15-16-25(31)33;1-2-15-30-24(29)18-9-7-16(8-10-18)22-20-5-3-4-6-21(20)26(25-22)19-13-11-17(12-14-19)23(27)28/h2-4,10-11,14-21,29,32,35,38H,1,5-9,12-13,22-25H2,(H,42,48)(H,49,50)(H2,43,44,52);2-4,8-9,12-19,29,31,34H,1,5-7,10-11,20-23H2,(H,38,43)(H2,39,40,46);2-14H,1,15-17H2;2-14H,1,15H2,(H,27,28)/t29-,32?,35?,38?;;;/m1.../s1
• InChIKey: LCQHABUDQHNMPY-MJTRAMPBSA-N
• XLogP: 20.74
• TPSA: 498.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 47
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2327.63
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;prop-2-enyl 4-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]indazol-3-yl]benzoate;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate?

The IUPAC name of (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;prop-2-enyl 4-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]indazol-3-yl]benzoate;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate (CID 159311763) is (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;prop-2-enyl 4-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]indazol-3-yl]benzoate;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate.

What is the SMILES notation for (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;prop-2-enyl 4-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]indazol-3-yl]benzoate;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate?

The canonical SMILES for (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;prop-2-enyl 4-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]indazol-3-yl]benzoate;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate is C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)C[C@@H](CCCCNC(=O)CCCCC4SCC5NC(=O)NC54)C(=O)O)cc3)c3ccccc23)cc1.C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)OCCCNC(=O)CCCCC4SCC5NC(=O)NC54)cc3)c3ccccc23)cc1.C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3)c3ccccc23)cc1.

What is the InChIKey of (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;prop-2-enyl 4-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]indazol-3-yl]benzoate;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate?

The InChIKey is LCQHABUDQHNMPY-MJTRAMPBSA-N. The full InChI is InChI=1S/C41H45N5O7S.C37H39N5O6S.C28H21N3O6.C24H18N2O4/c1-2-23-53-40(51)28-16-14-27(15-17-28)37-31-10-3-4-11-33(31)46(45-37)30-20-18-26(19-21-30)34(47)24-29(39(49)50)9-7-8-22-42-36(48)13-6-5-12-35-38-32(25-54-35)43-41(52)44-38;1-2-21-47-35(44)25-14-12-24(13-15-25)33-28-8-3-4-9-30(28)42(41-33)27-18-16-26(17-19-27)36(45)48-22-7-20-38-32(43)11-6-5-10-31-34-29(23-49-31)39-37(46)40-34;1-2-17-36-27(34)19-9-7-18(8-10-19)26-22-5-3-4-6-23(22)30(29-26)21-13-11-20(12-14-21)28(35)37-31-24(32)15-16-25(31)33;1-2-15-30-24(29)18-9-7-16(8-10-18)22-20-5-3-4-6-21(20)26(25-22)19-13-11-17(12-14-19)23(27)28/h2-4,10-11,14-21,29,32,35,38H,1,5-9,12-13,22-25H2,(H,42,48)(H,49,50)(H2,43,44,52);2-4,8-9,12-19,29,31,34H,1,5-7,10-11,20-23H2,(H,38,43)(H2,39,40,46);2-14H,1,15-17H2;2-14H,1,15H2,(H,27,28)/t29-,32?,35?,38?;;;/m1.../s1.

What are the key properties of (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;prop-2-enyl 4-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]indazol-3-yl]benzoate;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate?

(2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;prop-2-enyl 4-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]indazol-3-yl]benzoate;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate has a molecular weight of 2327.63 g/mol, XLogP of 20.74, 47 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;prop-2-enyl 4-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]indazol-3-yl]benzoate;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate is sourced from PubChem (CID 159311763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).