methyl N-[(2S,11S)-2-[5-[4-[2-(3-methylcyclopropa-1,2-dien-1-yl)-4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

C48H50N8O5 — CID 88948662

About methyl N-[(2S,11S)-2-[5-[4-[2-(3-methylcyclopropa-1,2-dien-1-yl)-4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

methyl N-[(2S,11S)-2-[5-[4-[2-(3-methylcyclopropa-1,2-dien-1-yl)-4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (PubChem CID 88948662) has the molecular formula C48H50N8O5 and a molecular weight of 818.98 g/mol. Its IUPAC name is methyl N-[(2S,11S)-2-[5-[4-[2-(3-methylcyclopropa-1,2-dien-1-yl)-4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,11S)-2-[5-[4-[2-(3-methylcyclopropa-1,2-dien-1-yl)-4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
• PubChem CID: 88948662
• Molecular Formula: C48H50N8O5
• Molecular Weight: 818.98 g/mol
• Exact Mass: 818.39
• IUPAC Name: methyl N-[(2S,11S)-2-[5-[4-[2-(3-methylcyclopropa-1,2-dien-1-yl)-4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
• SMILES: CCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5Cc6cccc7c6N5C(=O)[C@@H](NC(=O)OC)CC7)[nH]4)cc3)c(C3=C=C3C)c2)[nH]1)C(C)C
• InChI: InChI=1S/C48H50N8O5/c1-6-41(57)54-42(26(2)3)47(59)55-20-8-11-39(55)44-49-25-38(52-44)31-16-18-33(35(22-31)34-21-27(34)4)28-12-14-29(15-13-28)37-24-50-45(51-37)40-23-32-10-7-9-30-17-19-36(53-48(60)61-5)46(58)56(40)43(30)32/h7,9-10,12-16,18,22,24-26,36,39-40,42H,6,8,11,17,19-20,23H2,1-5H3,(H,49,52)(H,50,51)(H,53,60)(H,54,57)/t36-,39-,40-,42-/m0/s1
• InChIKey: XGLJMYRFTRXTTF-UCYTXZFUSA-N
• XLogP: 7.59
• TPSA: 165.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.98
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,11S)-2-[5-[4-[2-(3-methylcyclopropa-1,2-dien-1-yl)-4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The IUPAC name of methyl N-[(2S,11S)-2-[5-[4-[2-(3-methylcyclopropa-1,2-dien-1-yl)-4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (CID 88948662) is methyl N-[(2S,11S)-2-[5-[4-[2-(3-methylcyclopropa-1,2-dien-1-yl)-4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,11S)-2-[5-[4-[2-(3-methylcyclopropa-1,2-dien-1-yl)-4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The canonical SMILES for methyl N-[(2S,11S)-2-[5-[4-[2-(3-methylcyclopropa-1,2-dien-1-yl)-4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is CCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5Cc6cccc7c6N5C(=O)[C@@H](NC(=O)OC)CC7)[nH]4)cc3)c(C3=C=C3C)c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S,11S)-2-[5-[4-[2-(3-methylcyclopropa-1,2-dien-1-yl)-4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The InChIKey is XGLJMYRFTRXTTF-UCYTXZFUSA-N. The full InChI is InChI=1S/C48H50N8O5/c1-6-41(57)54-42(26(2)3)47(59)55-20-8-11-39(55)44-49-25-38(52-44)31-16-18-33(35(22-31)34-21-27(34)4)28-12-14-29(15-13-28)37-24-50-45(51-37)40-23-32-10-7-9-30-17-19-36(53-48(60)61-5)46(58)56(40)43(30)32/h7,9-10,12-16,18,22,24-26,36,39-40,42H,6,8,11,17,19-20,23H2,1-5H3,(H,49,52)(H,50,51)(H,53,60)(H,54,57)/t36-,39-,40-,42-/m0/s1.

What are the key properties of methyl N-[(2S,11S)-2-[5-[4-[2-(3-methylcyclopropa-1,2-dien-1-yl)-4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

methyl N-[(2S,11S)-2-[5-[4-[2-(3-methylcyclopropa-1,2-dien-1-yl)-4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate has a molecular weight of 818.98 g/mol, XLogP of 7.59, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,11S)-2-[5-[4-[2-(3-methylcyclopropa-1,2-dien-1-yl)-4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is sourced from PubChem (CID 88948662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).