(2S)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]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

C129H122N16O23S2 — CID 162119518

About (2S)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]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

(2S)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]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 162119518) has the molecular formula C129H122N16O23S2 and a molecular weight of 2328.62 g/mol. Its IUPAC name is (2S)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]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: (2S)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]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: 162119518
• Molecular Formula: C129H122N16O23S2
• Molecular Weight: 2328.62 g/mol
• Exact Mass: 2326.83
• IUPAC Name: (2S)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]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)N[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/C40H44N6O7S.C37H39N5O6S.C28H21N3O6.C24H18N2O4/c1-2-23-53-39(51)27-16-14-25(15-17-27)35-29-9-3-4-11-32(29)46(45-35)28-20-18-26(19-21-28)37(48)42-30(38(49)50)10-7-8-22-41-34(47)13-6-5-12-33-36-31(24-54-33)43-40(52)44-36;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/h2-4,9,11,14-21,30-31,33,36H,1,5-8,10,12-13,22-24H2,(H,41,47)(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)/t30-,31?,33?,36?;;;/m0.../s1
• InChIKey: ZHFLMBQTWBEHAL-OIFMFBBSSA-N
• XLogP: 19.64
• TPSA: 510.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 46
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2328.62
LogP ≤ 5	19.64
H-Bond Donors ≤ 5	9
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 (2S)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]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 (2S)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]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 162119518) is (2S)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]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 (2S)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]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 (2S)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]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)N[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 (2S)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]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 ZHFLMBQTWBEHAL-OIFMFBBSSA-N. The full InChI is InChI=1S/C40H44N6O7S.C37H39N5O6S.C28H21N3O6.C24H18N2O4/c1-2-23-53-39(51)27-16-14-25(15-17-27)35-29-9-3-4-11-32(29)46(45-35)28-20-18-26(19-21-28)37(48)42-30(38(49)50)10-7-8-22-41-34(47)13-6-5-12-33-36-31(24-54-33)43-40(52)44-36;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/h2-4,9,11,14-21,30-31,33,36H,1,5-8,10,12-13,22-24H2,(H,41,47)(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)/t30-,31?,33?,36?;;;/m0.../s1.

What are the key properties of (2S)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]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?

(2S)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]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 2328.62 g/mol, XLogP of 19.64, 46 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]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 162119518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).