methyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C56H68N8O6 — CID 129193361

IUPACmethyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C2CCC(CC2)[C@H]1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5cnc([C@@H]6C7CCC(CC7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c3)CC4)cc2)[nH]1)C(C)C
InChIInChI=1S/C56H68N8O6/c1-31(2)47(61-55(67)69-5)53(65)63-41-23-19-39(20-24-41)49(63)51-57-29-45(59-51)38-17-15-36(16-18-38)43-27-33-7-11-35(43)12-8-34-10-14-37(13-9-33)44(28-34)46-30-58-52(60-46)50-40-21-25-42(26-22-40)64(50)54(66)48(32(3)4)62-56(68)70-6/h7,10-11,14-18,27-32,39-42,47-50H,8-9,12-13,19-26H2,1-6H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t39?,40?,41?,42?,47-,48-,49-,50-/m0/s1
InChIKeyVJTNGYJLKOQGPK-KQYWHUDXSA-N
MW949.21 g/mol
LogP9.66
Rot. Bonds11

About methyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129193361) has the molecular formula C56H68N8O6 and a molecular weight of 949.21 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID129193361
Molecular FormulaC56H68N8O6
Molecular Weight949.21 g/mol
Exact Mass948.53
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C2CCC(CC2)[C@H]1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5cnc([C@@H]6C7CCC(CC7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c3)CC4)cc2)[nH]1)C(C)C
InChIInChI=1S/C56H68N8O6/c1-31(2)47(61-55(67)69-5)53(65)63-41-23-19-39(20-24-41)49(63)51-57-29-45(59-51)38-17-15-36(16-18-38)43-27-33-7-11-35(43)12-8-34-10-14-37(13-9-33)44(28-34)46-30-58-52(60-46)50-40-21-25-42(26-22-40)64(50)54(66)48(32(3)4)62-56(68)70-6/h7,10-11,14-18,27-32,39-42,47-50H,8-9,12-13,19-26H2,1-6H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t39?,40?,41?,42?,47-,48-,49-,50-/m0/s1
InChIKeyVJTNGYJLKOQGPK-KQYWHUDXSA-N
XLogP9.66
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.21
LogP ≤ 59.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129193361) is methyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C2CCC(CC2)[C@H]1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5cnc([C@@H]6C7CCC(CC7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c3)CC4)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VJTNGYJLKOQGPK-KQYWHUDXSA-N. The full InChI is InChI=1S/C56H68N8O6/c1-31(2)47(61-55(67)69-5)53(65)63-41-23-19-39(20-24-41)49(63)51-57-29-45(59-51)38-17-15-36(16-18-38)43-27-33-7-11-35(43)12-8-34-10-14-37(13-9-33)44(28-34)46-30-58-52(60-46)50-40-21-25-42(26-22-40)64(50)54(66)48(32(3)4)62-56(68)70-6/h7,10-11,14-18,27-32,39-42,47-50H,8-9,12-13,19-26H2,1-6H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t39?,40?,41?,42?,47-,48-,49-,50-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 949.21 g/mol, XLogP of 9.66, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(3S)-3-[5-[11-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129193361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).