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

C58H68N8O6 — CID 89252162

IUPACmethyl N-[(2S)-1-[(3S)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-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]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7C8CCC(CC8)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)c3)CC4)cc2[nH]1)C(C)C
InChIInChI=1S/C58H68N8O6/c1-31(2)49(63-57(69)71-5)55(67)65-41-21-15-37(16-22-41)51(65)53-59-45-25-19-39(29-47(45)61-53)43-27-33-7-11-35(43)13-9-34-8-12-36(14-10-33)44(28-34)40-20-26-46-48(30-40)62-54(60-46)52-38-17-23-42(24-18-38)66(52)56(68)50(32(3)4)64-58(70)72-6/h7-8,11-12,19-20,25-32,37-38,41-42,49-52H,9-10,13-18,21-24H2,1-6H3,(H,59,61)(H,60,62)(H,63,69)(H,64,70)/t37?,38?,41?,42?,49-,50-,51-,52-/m0/s1
InChIKeyFJIKODGCBMXCCJ-IDMBARIZSA-N
MW973.23 g/mol
LogP10.30
Rot. Bonds10

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

methyl N-[(2S)-1-[(3S)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89252162) has the molecular formula C58H68N8O6 and a molecular weight of 973.23 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-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-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID89252162
Molecular FormulaC58H68N8O6
Molecular Weight973.23 g/mol
Exact Mass972.53
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-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]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7C8CCC(CC8)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)c3)CC4)cc2[nH]1)C(C)C
InChIInChI=1S/C58H68N8O6/c1-31(2)49(63-57(69)71-5)55(67)65-41-21-15-37(16-22-41)51(65)53-59-45-25-19-39(29-47(45)61-53)43-27-33-7-11-35(43)13-9-34-8-12-36(14-10-33)44(28-34)40-20-26-46-48(30-40)62-54(60-46)52-38-17-23-42(24-18-38)66(52)56(68)50(32(3)4)64-58(70)72-6/h7-8,11-12,19-20,25-32,37-38,41-42,49-52H,9-10,13-18,21-24H2,1-6H3,(H,59,61)(H,60,62)(H,63,69)(H,64,70)/t37?,38?,41?,42?,49-,50-,51-,52-/m0/s1
InChIKeyFJIKODGCBMXCCJ-IDMBARIZSA-N
XLogP10.30
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.23
LogP ≤ 510.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(3S)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-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-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-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-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89252162) is methyl N-[(2S)-1-[(3S)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-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-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-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-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-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]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7C8CCC(CC8)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)c3)CC4)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FJIKODGCBMXCCJ-IDMBARIZSA-N. The full InChI is InChI=1S/C58H68N8O6/c1-31(2)49(63-57(69)71-5)55(67)65-41-21-15-37(16-22-41)51(65)53-59-45-25-19-39(29-47(45)61-53)43-27-33-7-11-35(43)13-9-34-8-12-36(14-10-33)44(28-34)40-20-26-46-48(30-40)62-54(60-46)52-38-17-23-42(24-18-38)66(52)56(68)50(32(3)4)64-58(70)72-6/h7-8,11-12,19-20,25-32,37-38,41-42,49-52H,9-10,13-18,21-24H2,1-6H3,(H,59,61)(H,60,62)(H,63,69)(H,64,70)/t37?,38?,41?,42?,49-,50-,51-,52-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(3S)-3-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 973.23 g/mol, XLogP of 10.30, 10 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-[6-[11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89252162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).