methyl N-[(2S)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H54N8O8 — CID 139299038

About methyl N-[(2S)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139299038) has the molecular formula C42H54N8O8 and a molecular weight of 798.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 139299038
• Molecular Formula: C42H54N8O8
• Molecular Weight: 798.94 g/mol
• Exact Mass: 798.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(O)[C@@H](NC(O)OC)C(C)C)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C
• InChI: InChI=1S/C42H54N8O8/c1-21(2)35(47-41(53)55-5)39(51)49-11-7-9-29(49)37-43-17-27(45-37)23-13-25-19-58-32-16-24(14-26-20-57-31(15-23)33(25)34(26)32)28-18-44-38(46-28)30-10-8-12-50(30)40(52)36(22(3)4)48-42(54)56-6/h13-18,21-22,29-30,35-36,39,41,47,51,53H,7-12,19-20H2,1-6H3,(H,43,45)(H,44,46)(H,48,54)/t29-,30-,35-,36-,39?,41?/m0/s1
• InChIKey: KLIVUMHDQSDEFW-NXIIMJCKSA-N
• XLogP: 4.95
• TPSA: 199.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.94
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139299038) is methyl N-[(2S)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(O)[C@@H](NC(O)OC)C(C)C)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KLIVUMHDQSDEFW-NXIIMJCKSA-N. The full InChI is InChI=1S/C42H54N8O8/c1-21(2)35(47-41(53)55-5)39(51)49-11-7-9-29(49)37-43-17-27(45-37)23-13-25-19-58-32-16-24(14-26-20-57-31(15-23)33(25)34(26)32)28-18-44-38(46-28)30-10-8-12-50(30)40(52)36(22(3)4)48-42(54)56-6/h13-18,21-22,29-30,35-36,39,41,47,51,53H,7-12,19-20H2,1-6H3,(H,43,45)(H,44,46)(H,48,54)/t29-,30-,35-,36-,39?,41?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 798.94 g/mol, XLogP of 4.95, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-1-hydroxy-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139299038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).