methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H50N10O6 — CID 137166886

IUPACmethyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1C(c2ncc(-c3ccc(-c4cc5cc(-c6cnc(C7CC8CC8N7C(=O)C(NC(=O)OC)C(C)C)[nH]6)ccn5n4)cc3)[nH]2)CC2CC21)C(C)C
InChIInChI=1S/C43H50N10O6/c1-21(2)36(48-42(56)58-5)40(54)52-32-14-26(32)16-34(52)38-44-19-30(46-38)24-9-7-23(8-10-24)29-18-28-13-25(11-12-51(28)50-29)31-20-45-39(47-31)35-17-27-15-33(27)53(35)41(55)37(22(3)4)49-43(57)59-6/h7-13,18-22,26-27,32-37H,14-17H2,1-6H3,(H,44,46)(H,45,47)(H,48,56)(H,49,57)
InChIKeyXHIPHRGTAAOIFA-UHFFFAOYSA-N
MW802.94 g/mol
LogP5.87
Rot. Bonds11

About methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 137166886) has the molecular formula C43H50N10O6 and a molecular weight of 802.94 g/mol. Its IUPAC name is methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID137166886
Molecular FormulaC43H50N10O6
Molecular Weight802.94 g/mol
Exact Mass802.39
IUPAC Namemethyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1C(c2ncc(-c3ccc(-c4cc5cc(-c6cnc(C7CC8CC8N7C(=O)C(NC(=O)OC)C(C)C)[nH]6)ccn5n4)cc3)[nH]2)CC2CC21)C(C)C
InChIInChI=1S/C43H50N10O6/c1-21(2)36(48-42(56)58-5)40(54)52-32-14-26(32)16-34(52)38-44-19-30(46-38)24-9-7-23(8-10-24)29-18-28-13-25(11-12-51(28)50-29)31-20-45-39(47-31)35-17-27-15-33(27)53(35)41(55)37(22(3)4)49-43(57)59-6/h7-13,18-22,26-27,32-37H,14-17H2,1-6H3,(H,44,46)(H,45,47)(H,48,56)(H,49,57)
InChIKeyXHIPHRGTAAOIFA-UHFFFAOYSA-N
XLogP5.87
TPSA191.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.94
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 57339471
methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 59166559
methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67505842
Methyl N-[(1S)-1-[[(2S)-2-[5-[4a(2)-[2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-6-yl][1,1a(2)-biphenyl]-4-yl]-1H-imidazol-2-yl]-1-pyrrolidinyl]carbonyl]-2-methylpropyl]carbamate
CID 67506186
methyl N-[(1S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 90778862
methyl N-[(1S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-methyl-carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 91435032
[(1S,5R)-3-[10-[6-(1H-imidazol-2-yl)-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 136259916
methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66561790
methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70689853
methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]triazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70689854
methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]triazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70696170
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134155369

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 137166886) is methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C(c2ncc(-c3ccc(-c4cc5cc(-c6cnc(C7CC8CC8N7C(=O)C(NC(=O)OC)C(C)C)[nH]6)ccn5n4)cc3)[nH]2)CC2CC21)C(C)C.
What is the InChIKey of methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XHIPHRGTAAOIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N10O6/c1-21(2)36(48-42(56)58-5)40(54)52-32-14-26(32)16-34(52)38-44-19-30(46-38)24-9-7-23(8-10-24)29-18-28-13-25(11-12-51(28)50-29)31-20-45-39(47-31)35-17-27-15-33(27)53(35)41(55)37(22(3)4)49-43(57)59-6/h7-13,18-22,26-27,32-37H,14-17H2,1-6H3,(H,44,46)(H,45,47)(H,48,56)(H,49,57).
What are the key properties of methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 802.94 g/mol, XLogP of 5.87, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[3-[5-[2-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]pyrazolo[1,5-a]pyridin-5-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 137166886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).