1-[3-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]ethenyl N-ethylmethanimidothioate

C69H87N11O9S — CID 135172424

About 1-[3-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]ethenyl N-ethylmethanimidothioate

1-[3-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]ethenyl N-ethylmethanimidothioate (PubChem CID 135172424) has the molecular formula C69H87N11O9S and a molecular weight of 1246.59 g/mol. Its IUPAC name is 1-[3-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]ethenyl N-ethylmethanimidothioate.

Molecular Properties

• Compound Name: 1-[3-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]ethenyl N-ethylmethanimidothioate
• PubChem CID: 135172424
• Molecular Formula: C69H87N11O9S
• Molecular Weight: 1246.59 g/mol
• Exact Mass: 1245.64
• IUPAC Name: 1-[3-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]ethenyl N-ethylmethanimidothioate
• SMILES: C=C(S/C=N/CC)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCN2C[C@@H]3C[C@H]2CN3CCOCCN2CCN(CCOc3ccc4cc3COC/C=C/COCc3cccc(c3)-c3ccnc(n3)N4)CC2)c1
• InChI: InChI=1S/C69H87N11O9S/c1-5-70-47-90-49(4)51-15-16-53(40-72-66(82)62-39-59(81)44-79(62)68(84)65(48(2)3)80-41-54-12-6-7-14-60(54)67(80)83)64(37-51)89-34-28-78-43-57-38-58(78)42-77(57)27-32-85-31-25-75-21-23-76(24-22-75)26-33-88-63-18-17-56-36-55(63)46-87-30-9-8-29-86-45-50-11-10-13-52(35-50)61-19-20-71-69(73-56)74-61/h6-20,35-37,47-48,57-59,62,65,81H,4-5,21-34,38-46H2,1-3H3,(H,72,82)(H,71,73,74)/b9-8+,70-47+/t57-,58-,59+,62-,65-/m0/s1
• InChIKey: OBSNDQNWRLQWBB-PFVORQTOSA-N
• XLogP: 7.35
• TPSA: 199.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.59
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]ethenyl N-ethylmethanimidothioate?

The IUPAC name of 1-[3-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]ethenyl N-ethylmethanimidothioate (CID 135172424) is 1-[3-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]ethenyl N-ethylmethanimidothioate.

What is the SMILES notation for 1-[3-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]ethenyl N-ethylmethanimidothioate?

The canonical SMILES for 1-[3-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]ethenyl N-ethylmethanimidothioate is C=C(S/C=N/CC)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCN2C[C@@H]3C[C@H]2CN3CCOCCN2CCN(CCOc3ccc4cc3COC/C=C/COCc3cccc(c3)-c3ccnc(n3)N4)CC2)c1.

What is the InChIKey of 1-[3-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]ethenyl N-ethylmethanimidothioate?

The InChIKey is OBSNDQNWRLQWBB-PFVORQTOSA-N. The full InChI is InChI=1S/C69H87N11O9S/c1-5-70-47-90-49(4)51-15-16-53(40-72-66(82)62-39-59(81)44-79(62)68(84)65(48(2)3)80-41-54-12-6-7-14-60(54)67(80)83)64(37-51)89-34-28-78-43-57-38-58(78)42-77(57)27-32-85-31-25-75-21-23-76(24-22-75)26-33-88-63-18-17-56-36-55(63)46-87-30-9-8-29-86-45-50-11-10-13-52(35-50)61-19-20-71-69(73-56)74-61/h6-20,35-37,47-48,57-59,62,65,81H,4-5,21-34,38-46H2,1-3H3,(H,72,82)(H,71,73,74)/b9-8+,70-47+/t57-,58-,59+,62-,65-/m0/s1.

What are the key properties of 1-[3-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]ethenyl N-ethylmethanimidothioate?

1-[3-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]ethenyl N-ethylmethanimidothioate has a molecular weight of 1246.59 g/mol, XLogP of 7.35, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]ethenyl N-ethylmethanimidothioate is sourced from PubChem (CID 135172424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).