methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C140H164N24O20 — CID 159254372

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C56CCC(CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C6)[nH]4)c4oc(C)cc34)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2CCC1(c1ncc(-c3ccc(-c4ccc(-c5cnc(C67CCC(CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C7)[nH]5)c5oc(C)cc45)cc3)[nH]1)C2)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cccc4c(-c5ccc6nc(C78CCC(CN7C(=O)[C@@H](NC(=O)OC)C(C)C)C8)[nH]c6c5)cccc34)cc2[nH]1)C(C)C
InChIInChI=1S/C48H54N8O6.C47H56N8O7.C45H54N8O7/c1-26(2)40(53-46(59)61-5)43(57)55-21-9-14-39(55)42-49-35-17-15-29(22-37(35)50-42)31-10-7-13-34-32(11-8-12-33(31)34)30-16-18-36-38(23-30)52-45(51-36)48-20-19-28(24-48)25-56(48)44(58)41(27(3)4)54-47(60)62-6;1-25(2)37(52-44(58)60-6)40(56)54-23-28-14-16-46(54,19-28)42-48-21-35(50-42)31-10-8-30(9-11-31)32-12-13-33(39-34(32)18-27(5)62-39)36-22-49-43(51-36)47-17-15-29(20-47)24-55(47)41(57)38(26(3)4)53-45(59)61-7;1-24(2)36(50-43(56)58-6)40(54)52-18-8-9-35(52)39-46-21-33(48-39)29-12-10-28(11-13-29)30-14-15-31(38-32(30)19-26(5)60-38)34-22-47-42(49-34)45-17-16-27(20-45)23-53(45)41(55)37(25(3)4)51-44(57)59-7/h7-8,10-13,15-18,22-23,26-28,39-41H,9,14,19-21,24-25H2,1-6H3,(H,49,50)(H,51,52)(H,53,59)(H,54,60);8-13,18,21-22,25-26,28-29,37-38H,14-17,19-20,23-24H2,1-7H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);10-15,19,21-22,24-25,27,35-37H,8-9,16-18,20,23H2,1-7H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t28?,39-,40-,41-,48?;28?,29?,37-,38-,46?,47?;27?,35-,36?,37-,45?/m000/s1
InChIKeyKVRWNVXALYWFIW-URWMUBNDSA-N
MW2503.00 g/mol
LogP23.26
Rot. Bonds32

About methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159254372) has the molecular formula C140H164N24O20 and a molecular weight of 2503.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID159254372
Molecular FormulaC140H164N24O20
Molecular Weight2503.00 g/mol
Exact Mass2501.26
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C56CCC(CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C6)[nH]4)c4oc(C)cc34)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2CCC1(c1ncc(-c3ccc(-c4ccc(-c5cnc(C67CCC(CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C7)[nH]5)c5oc(C)cc45)cc3)[nH]1)C2)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cccc4c(-c5ccc6nc(C78CCC(CN7C(=O)[C@@H](NC(=O)OC)C(C)C)C8)[nH]c6c5)cccc34)cc2[nH]1)C(C)C
InChIInChI=1S/C48H54N8O6.C47H56N8O7.C45H54N8O7/c1-26(2)40(53-46(59)61-5)43(57)55-21-9-14-39(55)42-49-35-17-15-29(22-37(35)50-42)31-10-7-13-34-32(11-8-12-33(31)34)30-16-18-36-38(23-30)52-45(51-36)48-20-19-28(24-48)25-56(48)44(58)41(27(3)4)54-47(60)62-6;1-25(2)37(52-44(58)60-6)40(56)54-23-28-14-16-46(54,19-28)42-48-21-35(50-42)31-10-8-30(9-11-31)32-12-13-33(39-34(32)18-27(5)62-39)36-22-49-43(51-36)47-17-15-29(20-47)24-55(47)41(57)38(26(3)4)53-45(59)61-7;1-24(2)36(50-43(56)58-6)40(54)52-18-8-9-35(52)39-46-21-33(48-39)29-12-10-28(11-13-29)30-14-15-31(38-32(30)19-26(5)60-38)34-22-47-42(49-34)45-17-16-27(20-45)23-53(45)41(55)37(25(3)4)51-44(57)59-7/h7-8,10-13,15-18,22-23,26-28,39-41H,9,14,19-21,24-25H2,1-6H3,(H,49,50)(H,51,52)(H,53,59)(H,54,60);8-13,18,21-22,25-26,28-29,37-38H,14-17,19-20,23-24H2,1-7H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);10-15,19,21-22,24-25,27,35-37H,8-9,16-18,20,23H2,1-7H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t28?,39-,40-,41-,48?;28?,29?,37-,38-,46?,47?;27?,35-,36?,37-,45?/m000/s1
InChIKeyKVRWNVXALYWFIW-URWMUBNDSA-N
XLogP23.26
TPSA550.20 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002503.00
LogP ≤ 523.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56646168
methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
CID 58566000
methyl N-[(2R)-1-[(2R)-2-[5-[7-[7-[2-[(4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56646723
methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144506666
methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 75153841
methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46222806
methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1S,8R)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 121427327
methyl N-[(2S)-1-[(1S,4R)-1-[5-[6-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56645096
methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
CID 58566053
(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[2-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one
CID 58566223
methyl N-[1-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 75303449
methyl N-[1-[2-[5-[4-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620641

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159254372) is methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C56CCC(CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C6)[nH]4)c4oc(C)cc34)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2CCC1(c1ncc(-c3ccc(-c4ccc(-c5cnc(C67CCC(CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C7)[nH]5)c5oc(C)cc45)cc3)[nH]1)C2)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cccc4c(-c5ccc6nc(C78CCC(CN7C(=O)[C@@H](NC(=O)OC)C(C)C)C8)[nH]c6c5)cccc34)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KVRWNVXALYWFIW-URWMUBNDSA-N. The full InChI is InChI=1S/C48H54N8O6.C47H56N8O7.C45H54N8O7/c1-26(2)40(53-46(59)61-5)43(57)55-21-9-14-39(55)42-49-35-17-15-29(22-37(35)50-42)31-10-7-13-34-32(11-8-12-33(31)34)30-16-18-36-38(23-30)52-45(51-36)48-20-19-28(24-48)25-56(48)44(58)41(27(3)4)54-47(60)62-6;1-25(2)37(52-44(58)60-6)40(56)54-23-28-14-16-46(54,19-28)42-48-21-35(50-42)31-10-8-30(9-11-31)32-12-13-33(39-34(32)18-27(5)62-39)36-22-49-43(51-36)47-17-15-29(20-47)24-55(47)41(57)38(26(3)4)53-45(59)61-7;1-24(2)36(50-43(56)58-6)40(54)52-18-8-9-35(52)39-46-21-33(48-39)29-12-10-28(11-13-29)30-14-15-31(38-32(30)19-26(5)60-38)34-22-47-42(49-34)45-17-16-27(20-45)23-53(45)41(55)37(25(3)4)51-44(57)59-7/h7-8,10-13,15-18,22-23,26-28,39-41H,9,14,19-21,24-25H2,1-6H3,(H,49,50)(H,51,52)(H,53,59)(H,54,60);8-13,18,21-22,25-26,28-29,37-38H,14-17,19-20,23-24H2,1-7H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);10-15,19,21-22,24-25,27,35-37H,8-9,16-18,20,23H2,1-7H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t28?,39-,40-,41-,48?;28?,29?,37-,38-,46?,47?;27?,35-,36?,37-,45?/m000/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 2503.00 g/mol, XLogP of 23.26, 32 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[1-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2-methyl-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159254372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).