methyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H56N8O6 — CID 91376546

IUPACmethyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1C2CCC(C2)C1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CC7(CC7)CN6C(O)C(NC(=O)OC)C6CC6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
InChIInChI=1S/C48H56N8O6/c1-26(2)39(53-46(59)61-3)45(58)56-35-16-15-34(21-35)41(56)43-50-24-37(52-43)33-14-13-31-19-30(11-12-32(31)20-33)27-5-7-28(8-6-27)36-23-49-42(51-36)38-22-48(17-18-48)25-55(38)44(57)40(29-9-10-29)54-47(60)62-4/h5-8,11-14,19-20,23-24,26,29,34-35,38-41,44,57H,9-10,15-18,21-22,25H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)
InChIKeyVNQSHBSHHDQHLP-UHFFFAOYSA-N
MW841.03 g/mol
LogP7.70
Rot. Bonds12

About methyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91376546) has the molecular formula C48H56N8O6 and a molecular weight of 841.03 g/mol. Its IUPAC name is methyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID91376546
Molecular FormulaC48H56N8O6
Molecular Weight841.03 g/mol
Exact Mass840.43
IUPAC Namemethyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1C2CCC(C2)C1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CC7(CC7)CN6C(O)C(NC(=O)OC)C6CC6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
InChIInChI=1S/C48H56N8O6/c1-26(2)39(53-46(59)61-3)45(58)56-35-16-15-34(21-35)41(56)43-50-24-37(52-43)33-14-13-31-19-30(11-12-32(31)20-33)27-5-7-28(8-6-27)36-23-49-42(51-36)38-22-48(17-18-48)25-55(38)44(57)40(29-9-10-29)54-47(60)62-4/h5-8,11-14,19-20,23-24,26,29,34-35,38-41,44,57H,9-10,15-18,21-22,25H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)
InChIKeyVNQSHBSHHDQHLP-UHFFFAOYSA-N
XLogP7.70
TPSA177.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.03
LogP ≤ 57.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(1R,4S)-2-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134269679
methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130414919
methyl N-[1-[6-[2-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90373827
methyl N-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126543232
methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[6-[4-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 121258359
methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[4-[6-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67507425
methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126543185
methyl N-[(2S)-1-[6-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67505696
methyl N-[(2S)-1-[(6S)-6-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610239
methyl N-[(1S)-2-[(6S)-6-[5-[6-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 87431416
methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(cyclohexylmethoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139299053
methyl N-[(1S)-2-[2-[5-[6-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 59610555

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91376546) is methyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C2CCC(C2)C1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CC7(CC7)CN6C(O)C(NC(=O)OC)C6CC6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VNQSHBSHHDQHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N8O6/c1-26(2)39(53-46(59)61-3)45(58)56-35-16-15-34(21-35)41(56)43-50-24-37(52-43)33-14-13-31-19-30(11-12-32(31)20-33)27-5-7-28(8-6-27)36-23-49-42(51-36)38-22-48(17-18-48)25-55(38)44(57)40(29-9-10-29)54-47(60)62-4/h5-8,11-14,19-20,23-24,26,29,34-35,38-41,44,57H,9-10,15-18,21-22,25H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60).
What are the key properties of methyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 841.03 g/mol, XLogP of 7.70, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[3-[5-[6-[4-[2-[5-[2-cyclopropyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91376546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).