methyl N-[(2S)-1-[4-[6,8-dihydro-[1,3]dioxolo[4,5-e]isoindol-7-yl(hydroxy)methoxy]-2-[5-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H61N9O10 — CID 129018947

About methyl N-[(2S)-1-[4-[6,8-dihydro-[1,3]dioxolo[4,5-e]isoindol-7-yl(hydroxy)methoxy]-2-[5-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[4-[6,8-dihydro-[1,3]dioxolo[4,5-e]isoindol-7-yl(hydroxy)methoxy]-2-[5-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129018947) has the molecular formula C52H61N9O10 and a molecular weight of 972.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[4-[6,8-dihydro-[1,3]dioxolo[4,5-e]isoindol-7-yl(hydroxy)methoxy]-2-[5-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[4-[6,8-dihydro-[1,3]dioxolo[4,5-e]isoindol-7-yl(hydroxy)methoxy]-2-[5-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129018947
• Molecular Formula: C52H61N9O10
• Molecular Weight: 972.11 g/mol
• Exact Mass: 971.45
• IUPAC Name: methyl N-[(2S)-1-[4-[6,8-dihydro-[1,3]dioxolo[4,5-e]isoindol-7-yl(hydroxy)methoxy]-2-[5-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC(OC(O)N2Cc3ccc4c(c3C2)OCO4)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CC6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C52H61N9O10/c1-28(2)42(57-49(64)67-5)47(62)60-24-35(71-51(66)59-23-34-15-16-41-44(36(34)25-59)70-27-69-41)19-39(60)45-53-21-37(55-45)32-11-7-30(8-12-32)31-9-13-33(14-10-31)38-22-54-46(56-38)40-20-52(17-18-52)26-61(40)48(63)43(29(3)4)58-50(65)68-6/h7-16,21-22,28-29,35,39-40,42-43,51,66H,17-20,23-27H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t35?,39?,40-,42-,43-,51?/m0/s1
• InChIKey: GAQXEHZLCFRRCH-LIMMJYLJSA-N
• XLogP: 6.63
• TPSA: 225.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.11
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[4-[6,8-dihydro-[1,3]dioxolo[4,5-e]isoindol-7-yl(hydroxy)methoxy]-2-[5-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[4-[6,8-dihydro-[1,3]dioxolo[4,5-e]isoindol-7-yl(hydroxy)methoxy]-2-[5-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129018947) is methyl N-[(2S)-1-[4-[6,8-dihydro-[1,3]dioxolo[4,5-e]isoindol-7-yl(hydroxy)methoxy]-2-[5-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[4-[6,8-dihydro-[1,3]dioxolo[4,5-e]isoindol-7-yl(hydroxy)methoxy]-2-[5-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[4-[6,8-dihydro-[1,3]dioxolo[4,5-e]isoindol-7-yl(hydroxy)methoxy]-2-[5-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(OC(O)N2Cc3ccc4c(c3C2)OCO4)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CC6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[4-[6,8-dihydro-[1,3]dioxolo[4,5-e]isoindol-7-yl(hydroxy)methoxy]-2-[5-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GAQXEHZLCFRRCH-LIMMJYLJSA-N. The full InChI is InChI=1S/C52H61N9O10/c1-28(2)42(57-49(64)67-5)47(62)60-24-35(71-51(66)59-23-34-15-16-41-44(36(34)25-59)70-27-69-41)19-39(60)45-53-21-37(55-45)32-11-7-30(8-12-32)31-9-13-33(14-10-31)38-22-54-46(56-38)40-20-52(17-18-52)26-61(40)48(63)43(29(3)4)58-50(65)68-6/h7-16,21-22,28-29,35,39-40,42-43,51,66H,17-20,23-27H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t35?,39?,40-,42-,43-,51?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[4-[6,8-dihydro-[1,3]dioxolo[4,5-e]isoindol-7-yl(hydroxy)methoxy]-2-[5-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[4-[6,8-dihydro-[1,3]dioxolo[4,5-e]isoindol-7-yl(hydroxy)methoxy]-2-[5-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 972.11 g/mol, XLogP of 6.63, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[4-[6,8-dihydro-[1,3]dioxolo[4,5-e]isoindol-7-yl(hydroxy)methoxy]-2-[5-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129018947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).