methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-hydroxypropyl]-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-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

C44H50N8O7 — CID 66556350

About methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-hydroxypropyl]-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-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-[4-[2-[(1S)-1-[[(2S)-2-hydroxypropyl]-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-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 66556350) has the molecular formula C44H50N8O7 and a molecular weight of 802.93 g/mol. Its IUPAC name is methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-hydroxypropyl]-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-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-[4-[2-[(1S)-1-[[(2S)-2-hydroxypropyl]-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-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: 66556350
• Molecular Formula: C44H50N8O7
• Molecular Weight: 802.93 g/mol
• Exact Mass: 802.38
• IUPAC Name: methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-hydroxypropyl]-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-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: COC(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1ncc(-c2ccc(-c4ccc(-c5cnc([C@H](C)N(C[C@H](C)O)C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc2)[nH]1)C3
• InChI: InChI=1S/C44H50N8O7/c1-24(2)37(50-44(57)59-6)42(55)51(23-25(3)53)26(4)39-45-21-34(47-39)29-14-10-27(11-15-29)28-12-16-30(17-13-28)35-22-46-40(48-35)36-20-32-9-7-8-31-18-19-33(49-43(56)58-5)41(54)52(36)38(31)32/h7-17,21-22,24-26,33,36-37,53H,18-20,23H2,1-6H3,(H,45,47)(H,46,48)(H,49,56)(H,50,57)/t25-,26-,33-,36-,37-/m0/s1
• InChIKey: UDNXMEDTMKRFHS-BNIJMWSPSA-N
• XLogP: 6.09
• TPSA: 194.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.93
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-hydroxypropyl]-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-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-[4-[2-[(1S)-1-[[(2S)-2-hydroxypropyl]-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-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 66556350) is methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-hydroxypropyl]-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-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-[4-[2-[(1S)-1-[[(2S)-2-hydroxypropyl]-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-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-[4-[2-[(1S)-1-[[(2S)-2-hydroxypropyl]-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-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 COC(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1ncc(-c2ccc(-c4ccc(-c5cnc([C@H](C)N(C[C@H](C)O)C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc2)[nH]1)C3.

What is the InChIKey of methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-hydroxypropyl]-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-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 UDNXMEDTMKRFHS-BNIJMWSPSA-N. The full InChI is InChI=1S/C44H50N8O7/c1-24(2)37(50-44(57)59-6)42(55)51(23-25(3)53)26(4)39-45-21-34(47-39)29-14-10-27(11-15-29)28-12-16-30(17-13-28)35-22-46-40(48-35)36-20-32-9-7-8-31-18-19-33(49-43(56)58-5)41(54)52(36)38(31)32/h7-17,21-22,24-26,33,36-37,53H,18-20,23H2,1-6H3,(H,45,47)(H,46,48)(H,49,56)(H,50,57)/t25-,26-,33-,36-,37-/m0/s1.

What are the key properties of methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-hydroxypropyl]-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-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-[4-[2-[(1S)-1-[[(2S)-2-hydroxypropyl]-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-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 802.93 g/mol, XLogP of 6.09, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-hydroxypropyl]-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-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 66556350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).