prop-2-enyl 4-[1-[4-[[[(2S)-1,1-dihydroxy-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-hydroxymethyl]phenyl]indazol-3-yl]benzoate

C40H48N6O7S — CID 59951192

About prop-2-enyl 4-[1-[4-[[[(2S)-1,1-dihydroxy-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-hydroxymethyl]phenyl]indazol-3-yl]benzoate

prop-2-enyl 4-[1-[4-[[[(2S)-1,1-dihydroxy-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-hydroxymethyl]phenyl]indazol-3-yl]benzoate (PubChem CID 59951192) has the molecular formula C40H48N6O7S and a molecular weight of 756.93 g/mol. Its IUPAC name is prop-2-enyl 4-[1-[4-[[[(2S)-1,1-dihydroxy-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-hydroxymethyl]phenyl]indazol-3-yl]benzoate.

Molecular Properties

• Compound Name: prop-2-enyl 4-[1-[4-[[[(2S)-1,1-dihydroxy-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-hydroxymethyl]phenyl]indazol-3-yl]benzoate
• PubChem CID: 59951192
• Molecular Formula: C40H48N6O7S
• Molecular Weight: 756.93 g/mol
• Exact Mass: 756.33
• IUPAC Name: prop-2-enyl 4-[1-[4-[[[(2S)-1,1-dihydroxy-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-hydroxymethyl]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
• InChI: InChI=1S/C40H48N6O7S/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/h2-4,9,11,14-21,30-31,33,36-38,42,48-50H,1,5-8,10,12-13,22-24H2,(H,41,47)(H2,43,44,52)/t30-,31?,33?,36?,37?/m0/s1
• InChIKey: KZNRMMBHSKCORB-WTZZSLKHSA-N
• XLogP: 4.31
• TPSA: 187.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.93
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[1-[4-[[[(2S)-1,1-dihydroxy-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-hydroxymethyl]phenyl]indazol-3-yl]benzoate?

The IUPAC name of prop-2-enyl 4-[1-[4-[[[(2S)-1,1-dihydroxy-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-hydroxymethyl]phenyl]indazol-3-yl]benzoate (CID 59951192) is prop-2-enyl 4-[1-[4-[[[(2S)-1,1-dihydroxy-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-hydroxymethyl]phenyl]indazol-3-yl]benzoate.

What is the SMILES notation for prop-2-enyl 4-[1-[4-[[[(2S)-1,1-dihydroxy-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-hydroxymethyl]phenyl]indazol-3-yl]benzoate?

The canonical SMILES for prop-2-enyl 4-[1-[4-[[[(2S)-1,1-dihydroxy-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-hydroxymethyl]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.

What is the InChIKey of prop-2-enyl 4-[1-[4-[[[(2S)-1,1-dihydroxy-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-hydroxymethyl]phenyl]indazol-3-yl]benzoate?

The InChIKey is KZNRMMBHSKCORB-WTZZSLKHSA-N. The full InChI is InChI=1S/C40H48N6O7S/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/h2-4,9,11,14-21,30-31,33,36-38,42,48-50H,1,5-8,10,12-13,22-24H2,(H,41,47)(H2,43,44,52)/t30-,31?,33?,36?,37?/m0/s1.

What are the key properties of prop-2-enyl 4-[1-[4-[[[(2S)-1,1-dihydroxy-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-hydroxymethyl]phenyl]indazol-3-yl]benzoate?

prop-2-enyl 4-[1-[4-[[[(2S)-1,1-dihydroxy-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-hydroxymethyl]phenyl]indazol-3-yl]benzoate has a molecular weight of 756.93 g/mol, XLogP of 4.31, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-[1-[4-[[[(2S)-1,1-dihydroxy-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-hydroxymethyl]phenyl]indazol-3-yl]benzoate is sourced from PubChem (CID 59951192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).