[(2S,3R)-3-methoxy-4-[(2S,4S)-4-methyl-2-[5-[13-[2-[(2S,4S)-4-methylpyrrolidin-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]-1-oxobutan-2-yl]carbamic acid

C36H41N7O6 — CID 155068531

About [(2S,3R)-3-methoxy-4-[(2S,4S)-4-methyl-2-[5-[13-[2-[(2S,4S)-4-methylpyrrolidin-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]-1-oxobutan-2-yl]carbamic acid

[(2S,3R)-3-methoxy-4-[(2S,4S)-4-methyl-2-[5-[13-[2-[(2S,4S)-4-methylpyrrolidin-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]-1-oxobutan-2-yl]carbamic acid (PubChem CID 155068531) has the molecular formula C36H41N7O6 and a molecular weight of 667.77 g/mol. Its IUPAC name is [(2S,3R)-3-methoxy-4-[(2S,4S)-4-methyl-2-[5-[13-[2-[(2S,4S)-4-methylpyrrolidin-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]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-3-methoxy-4-[(2S,4S)-4-methyl-2-[5-[13-[2-[(2S,4S)-4-methylpyrrolidin-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]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 155068531
• Molecular Formula: C36H41N7O6
• Molecular Weight: 667.77 g/mol
• Exact Mass: 667.31
• IUPAC Name: [(2S,3R)-3-methoxy-4-[(2S,4S)-4-methyl-2-[5-[13-[2-[(2S,4S)-4-methylpyrrolidin-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]-1-oxobutan-2-yl]carbamic acid
• SMILES: CO[C@H](CN1C[C@@H](C)C[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6C[C@H](C)CN6)[nH]5)cc(c2-4)OC3)[nH]1)[C@@H](C=O)NC(=O)O
• InChI: InChI=1S/C36H41N7O6/c1-18-4-24(37-10-18)34-38-11-25(40-34)20-6-22-16-49-30-9-21(7-23-17-48-29(8-20)32(22)33(23)30)26-12-39-35(41-26)28-5-19(2)13-43(28)14-31(47-3)27(15-44)42-36(45)46/h6-9,11-12,15,18-19,24,27-28,31,37,42H,4-5,10,13-14,16-17H2,1-3H3,(H,38,40)(H,39,41)(H,45,46)/t18-,19-,24-,27+,28-,31+/m0/s1
• InChIKey: GWLPZWXVBKSXTO-SQPLSZJBSA-N
• XLogP: 4.82
• TPSA: 166.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.77
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-methoxy-4-[(2S,4S)-4-methyl-2-[5-[13-[2-[(2S,4S)-4-methylpyrrolidin-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]-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S,3R)-3-methoxy-4-[(2S,4S)-4-methyl-2-[5-[13-[2-[(2S,4S)-4-methylpyrrolidin-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]-1-oxobutan-2-yl]carbamic acid (CID 155068531) is [(2S,3R)-3-methoxy-4-[(2S,4S)-4-methyl-2-[5-[13-[2-[(2S,4S)-4-methylpyrrolidin-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]-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-3-methoxy-4-[(2S,4S)-4-methyl-2-[5-[13-[2-[(2S,4S)-4-methylpyrrolidin-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]-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-3-methoxy-4-[(2S,4S)-4-methyl-2-[5-[13-[2-[(2S,4S)-4-methylpyrrolidin-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]-1-oxobutan-2-yl]carbamic acid is CO[C@H](CN1C[C@@H](C)C[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6C[C@H](C)CN6)[nH]5)cc(c2-4)OC3)[nH]1)[C@@H](C=O)NC(=O)O.

What is the InChIKey of [(2S,3R)-3-methoxy-4-[(2S,4S)-4-methyl-2-[5-[13-[2-[(2S,4S)-4-methylpyrrolidin-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]-1-oxobutan-2-yl]carbamic acid?

The InChIKey is GWLPZWXVBKSXTO-SQPLSZJBSA-N. The full InChI is InChI=1S/C36H41N7O6/c1-18-4-24(37-10-18)34-38-11-25(40-34)20-6-22-16-49-30-9-21(7-23-17-48-29(8-20)32(22)33(23)30)26-12-39-35(41-26)28-5-19(2)13-43(28)14-31(47-3)27(15-44)42-36(45)46/h6-9,11-12,15,18-19,24,27-28,31,37,42H,4-5,10,13-14,16-17H2,1-3H3,(H,38,40)(H,39,41)(H,45,46)/t18-,19-,24-,27+,28-,31+/m0/s1.

What are the key properties of [(2S,3R)-3-methoxy-4-[(2S,4S)-4-methyl-2-[5-[13-[2-[(2S,4S)-4-methylpyrrolidin-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]-1-oxobutan-2-yl]carbamic acid?

[(2S,3R)-3-methoxy-4-[(2S,4S)-4-methyl-2-[5-[13-[2-[(2S,4S)-4-methylpyrrolidin-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]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 667.77 g/mol, XLogP of 4.82, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-methoxy-4-[(2S,4S)-4-methyl-2-[5-[13-[2-[(2S,4S)-4-methylpyrrolidin-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]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 155068531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).