methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C167H193N25O23 — CID 161447969

IUPACmethyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@@H]5C(=O)NCCO)C4)cc3)cc2)[nH]1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@@H]5C(=O)NCc5ccco5)C4)cc3)cc2)[nH]1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@H]5C(=O)NCCO)C4)cc3)cc2)[nH]1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@H]5C(=O)NCc5ccccn5)C4)cc3)cc2)[nH]1)[C@@H](C)OC
InChIInChI=1S/C44H49N7O5.C43H48N6O6.2C40H48N6O6/c1-26(55-2)40(50-44(54)56-3)43(53)51-20-6-8-37(51)41-47-25-36(49-41)30-15-13-28(14-16-30)27-9-11-29(12-10-27)33-22-35(46-23-33)38-31-17-18-32(21-31)39(38)42(52)48-24-34-7-4-5-19-45-34;1-25(53-2)39(48-43(52)54-3)42(51)49-18-4-7-36(49)40-45-24-35(47-40)29-14-12-27(13-15-29)26-8-10-28(11-9-26)32-21-34(44-22-32)37-30-16-17-31(20-30)38(37)41(50)46-23-33-6-5-19-55-33;2*1-23(51-2)36(45-40(50)52-3)39(49)46-17-4-5-33(46)37-43-22-32(44-37)27-12-10-25(11-13-27)24-6-8-26(9-7-24)30-20-31(42-21-30)34-28-14-15-29(19-28)35(34)38(48)41-16-18-47/h4-5,7,9-16,19,23,25-26,31-32,37-40H,6,8,17-18,20-22,24H2,1-3H3,(H,47,49)(H,48,52)(H,50,54);5-6,8-15,19,22,24-25,30-31,36-39H,4,7,16-18,20-21,23H2,1-3H3,(H,45,47)(H,46,50)(H,48,52);2*6-13,21-23,28-29,33-36,47H,4-5,14-20H2,1-3H3,(H,41,48)(H,43,44)(H,45,50)/t26-,31?,32?,37+,38?,39-,40+;25-,30?,31?,36+,37?,38+,39+;23-,28?,29?,33+,34?,35+,36+;23-,28?,29?,33+,34?,35-,36+/m1111/s1
InChIKeyWADNLSFTDPRMPZ-ICFXWYDGSA-N
MW2918.53 g/mol
LogP23.90
Rot. Bonds48

About methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 161447969) has the molecular formula C167H193N25O23 and a molecular weight of 2918.53 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID161447969
Molecular FormulaC167H193N25O23
Molecular Weight2918.53 g/mol
Exact Mass2916.47
IUPAC Namemethyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@@H]5C(=O)NCCO)C4)cc3)cc2)[nH]1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@@H]5C(=O)NCc5ccco5)C4)cc3)cc2)[nH]1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@H]5C(=O)NCCO)C4)cc3)cc2)[nH]1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@H]5C(=O)NCc5ccccn5)C4)cc3)cc2)[nH]1)[C@@H](C)OC
InChIInChI=1S/C44H49N7O5.C43H48N6O6.2C40H48N6O6/c1-26(55-2)40(50-44(54)56-3)43(53)51-20-6-8-37(51)41-47-25-36(49-41)30-15-13-28(14-16-30)27-9-11-29(12-10-27)33-22-35(46-23-33)38-31-17-18-32(21-31)39(38)42(52)48-24-34-7-4-5-19-45-34;1-25(53-2)39(48-43(52)54-3)42(51)49-18-4-7-36(49)40-45-24-35(47-40)29-14-12-27(13-15-29)26-8-10-28(11-9-26)32-21-34(44-22-32)37-30-16-17-31(20-30)38(37)41(50)46-23-33-6-5-19-55-33;2*1-23(51-2)36(45-40(50)52-3)39(49)46-17-4-5-33(46)37-43-22-32(44-37)27-12-10-25(11-13-27)24-6-8-26(9-7-24)30-20-31(42-21-30)34-28-14-15-29(19-28)35(34)38(48)41-16-18-47/h4-5,7,9-16,19,23,25-26,31-32,37-40H,6,8,17-18,20-22,24H2,1-3H3,(H,47,49)(H,48,52)(H,50,54);5-6,8-15,19,22,24-25,30-31,36-39H,4,7,16-18,20-21,23H2,1-3H3,(H,45,47)(H,46,50)(H,48,52);2*6-13,21-23,28-29,33-36,47H,4-5,14-20H2,1-3H3,(H,41,48)(H,43,44)(H,45,50)/t26-,31?,32?,37+,38?,39-,40+;25-,30?,31?,36+,37?,38+,39+;23-,28?,29?,33+,34?,35+,36+;23-,28?,29?,33+,34?,35-,36+/m1111/s1
InChIKeyWADNLSFTDPRMPZ-ICFXWYDGSA-N
XLogP23.90
TPSA618.53 Ų
H-Bond Donors14
H-Bond Acceptors32
Rotatable Bonds48
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002918.53
LogP ≤ 523.90
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 161447969) is methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@@H]5C(=O)NCCO)C4)cc3)cc2)[nH]1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@@H]5C(=O)NCc5ccco5)C4)cc3)cc2)[nH]1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@H]5C(=O)NCCO)C4)cc3)cc2)[nH]1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@H]5C(=O)NCc5ccccn5)C4)cc3)cc2)[nH]1)[C@@H](C)OC.
What is the InChIKey of methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is WADNLSFTDPRMPZ-ICFXWYDGSA-N. The full InChI is InChI=1S/C44H49N7O5.C43H48N6O6.2C40H48N6O6/c1-26(55-2)40(50-44(54)56-3)43(53)51-20-6-8-37(51)41-47-25-36(49-41)30-15-13-28(14-16-30)27-9-11-29(12-10-27)33-22-35(46-23-33)38-31-17-18-32(21-31)39(38)42(52)48-24-34-7-4-5-19-45-34;1-25(53-2)39(48-43(52)54-3)42(51)49-18-4-7-36(49)40-45-24-35(47-40)29-14-12-27(13-15-29)26-8-10-28(11-9-26)32-21-34(44-22-32)37-30-16-17-31(20-30)38(37)41(50)46-23-33-6-5-19-55-33;2*1-23(51-2)36(45-40(50)52-3)39(49)46-17-4-5-33(46)37-43-22-32(44-37)27-12-10-25(11-13-27)24-6-8-26(9-7-24)30-20-31(42-21-30)34-28-14-15-29(19-28)35(34)38(48)41-16-18-47/h4-5,7,9-16,19,23,25-26,31-32,37-40H,6,8,17-18,20-22,24H2,1-3H3,(H,47,49)(H,48,52)(H,50,54);5-6,8-15,19,22,24-25,30-31,36-39H,4,7,16-18,20-21,23H2,1-3H3,(H,45,47)(H,46,50)(H,48,52);2*6-13,21-23,28-29,33-36,47H,4-5,14-20H2,1-3H3,(H,41,48)(H,43,44)(H,45,50)/t26-,31?,32?,37+,38?,39-,40+;25-,30?,31?,36+,37?,38+,39+;23-,28?,29?,33+,34?,35+,36+;23-,28?,29?,33+,34?,35-,36+/m1111/s1.
What are the key properties of methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 2918.53 g/mol, XLogP of 23.90, 48 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 161447969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).