(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide)

C297H472N29O51PS2 — CID 162079760

IUPAC(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide)
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)Cc1ncn[nH]1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NS(C)(=O)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NS(C)(=O)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)P(C)(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]1N[C@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]1N[C@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]1N[C@H]2CC[C@H]1C2)C(C)C
InChIInChI=1S/C45H68N6O6.C44H70N4O9S.C43H68N4O9S.C42H68N3O8P.C41H66N4O7.2C41H66N4O6/c1-9-28(4)44(50(7)45(56)35(27(2)3)23-39(54)43-32-17-18-34(21-32)48-43)40(57-8)25-42(55)51-19-13-16-36(51)29(5)30(6)37(52)22-33(20-31-14-11-10-12-15-31)38(53)24-41-46-26-47-49-41;1-11-28(4)40(47(7)44(53)34(27(2)3)25-37(50)41-31-19-20-33(23-31)46(41)6)38(56-8)26-39(51)48-21-15-18-35(48)42(57-9)29(5)36(49)24-32(43(52)45-58(10,54)55)22-30-16-13-12-14-17-30;1-10-27(4)40(46(6)43(52)33(26(2)3)24-36(49)39-30-18-19-32(22-30)44-39)37(55-7)25-38(50)47-20-14-17-34(47)41(56-8)28(5)35(48)23-31(42(51)45-57(9,53)54)21-29-15-12-11-13-16-29;1-10-27(4)40(44(6)42(49)33(26(2)3)24-36(47)39-30-18-19-31(22-30)43-39)37(52-7)25-38(48)45-20-14-17-34(45)41(53-8)28(5)35(46)23-32(54(9,50)51)21-29-15-12-11-13-16-29;1-10-25(4)37(44(7)41(50)35(24(2)3)43-40(49)36-29-18-19-30(22-29)42-36)33(51-8)23-34(47)45-20-14-17-31(45)39(52-9)27(6)32(46)21-26(5)38(48)28-15-12-11-13-16-28;2*1-10-27(5)38(44(7)41(49)36(25(2)3)43-40(48)37-30-18-19-31(23-30)42-37)34(50-8)24-35(47)45-20-14-17-32(45)39(51-9)28(6)33(46)22-26(4)21-29-15-12-11-13-16-29/h10-12,14-15,26-30,32-36,40,43-44,48H,9,13,16-25H2,1-8H3,(H,46,47,49);12-14,16-17,27-29,31-35,38,40-42H,11,15,18-26H2,1-10H3,(H,45,52);11-13,15-16,26-28,30-34,37,39-41,44H,10,14,17-25H2,1-9H3,(H,45,51);11-13,15-16,26-28,30-34,37,39-41,43H,10,14,17-25H2,1-9H3,(H,50,51);11-13,15-16,24-27,29-31,33,35-39,42,48H,10,14,17-23H2,1-9H3,(H,43,49);2*11-13,15-16,25-28,30-32,34,36-39,42H,10,14,17-24H2,1-9H3,(H,43,48)/t28-,29+,30+,32-,33+,34+,35-,36-,40+,43-,44-;28-,29-,31-,32+,33+,34-,35-,38+,40-,41-,42+;2*27-,28-,30-,31+,32+,33-,34-,37+,39-,40-,41+;25-,26-,27-,29-,30-,31-,33+,35-,36-,37-,38+,39+;2*26-,27+,28+,30+,31+,32+,34-,36+,37+,38+,39-/m0000011/s1
InChIKeyZCEJWJIAKRYOOR-NKONPESOSA-N
MW5360.30 g/mol
LogP34.65
Rot. Bonds144

About (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide)

(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide) (PubChem CID 162079760) has the molecular formula C297H472N29O51PS2 and a molecular weight of 5360.30 g/mol. Its IUPAC name is (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide).

Molecular Properties

Compound Name(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide)
PubChem CID162079760
Molecular FormulaC297H472N29O51PS2
Molecular Weight5360.30 g/mol
Exact Mass5356.44
IUPAC Name(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide)
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)Cc1ncn[nH]1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NS(C)(=O)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NS(C)(=O)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)P(C)(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]1N[C@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]1N[C@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]1N[C@H]2CC[C@H]1C2)C(C)C
InChIInChI=1S/C45H68N6O6.C44H70N4O9S.C43H68N4O9S.C42H68N3O8P.C41H66N4O7.2C41H66N4O6/c1-9-28(4)44(50(7)45(56)35(27(2)3)23-39(54)43-32-17-18-34(21-32)48-43)40(57-8)25-42(55)51-19-13-16-36(51)29(5)30(6)37(52)22-33(20-31-14-11-10-12-15-31)38(53)24-41-46-26-47-49-41;1-11-28(4)40(47(7)44(53)34(27(2)3)25-37(50)41-31-19-20-33(23-31)46(41)6)38(56-8)26-39(51)48-21-15-18-35(48)42(57-9)29(5)36(49)24-32(43(52)45-58(10,54)55)22-30-16-13-12-14-17-30;1-10-27(4)40(46(6)43(52)33(26(2)3)24-36(49)39-30-18-19-32(22-30)44-39)37(55-7)25-38(50)47-20-14-17-34(47)41(56-8)28(5)35(48)23-31(42(51)45-57(9,53)54)21-29-15-12-11-13-16-29;1-10-27(4)40(44(6)42(49)33(26(2)3)24-36(47)39-30-18-19-31(22-30)43-39)37(52-7)25-38(48)45-20-14-17-34(45)41(53-8)28(5)35(46)23-32(54(9,50)51)21-29-15-12-11-13-16-29;1-10-25(4)37(44(7)41(50)35(24(2)3)43-40(49)36-29-18-19-30(22-29)42-36)33(51-8)23-34(47)45-20-14-17-31(45)39(52-9)27(6)32(46)21-26(5)38(48)28-15-12-11-13-16-28;2*1-10-27(5)38(44(7)41(49)36(25(2)3)43-40(48)37-30-18-19-31(23-30)42-37)34(50-8)24-35(47)45-20-14-17-32(45)39(51-9)28(6)33(46)22-26(4)21-29-15-12-11-13-16-29/h10-12,14-15,26-30,32-36,40,43-44,48H,9,13,16-25H2,1-8H3,(H,46,47,49);12-14,16-17,27-29,31-35,38,40-42H,11,15,18-26H2,1-10H3,(H,45,52);11-13,15-16,26-28,30-34,37,39-41,44H,10,14,17-25H2,1-9H3,(H,45,51);11-13,15-16,26-28,30-34,37,39-41,43H,10,14,17-25H2,1-9H3,(H,50,51);11-13,15-16,24-27,29-31,33,35-39,42,48H,10,14,17-23H2,1-9H3,(H,43,49);2*11-13,15-16,25-28,30-32,34,36-39,42H,10,14,17-24H2,1-9H3,(H,43,48)/t28-,29+,30+,32-,33+,34+,35-,36-,40+,43-,44-;28-,29-,31-,32+,33+,34-,35-,38+,40-,41-,42+;2*27-,28-,30-,31+,32+,33-,34-,37+,39-,40-,41+;25-,26-,27-,29-,30-,31-,33+,35-,36-,37-,38+,39+;2*26-,27+,28+,30+,31+,32+,34-,36+,37+,38+,39-/m0000011/s1
InChIKeyZCEJWJIAKRYOOR-NKONPESOSA-N
XLogP34.65
TPSA997.47 Ų
H-Bond Donors14
H-Bond Acceptors59
Rotatable Bonds144
Heavy Atoms380
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005360.30
LogP ≤ 534.65
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1059

Analyze (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide) with MolForge

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Launch Full Analysis

Related Compounds

(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide
CID 158749431
(1S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 118192308
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(3-aminophenyl)methyl]-6-hydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-hydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-hydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate
CID 158999303
(1R,3S,4S)-N-[(2S)-1-[[(3S,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-pyrimidin-2-ylethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 118175008
(1R,3S,4S)-N-[1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[(1-methoxy-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 122636847
[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]phosphinic acid
CID 162109931
(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 159092819
(1R,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenyl-3-sulfamoylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 118175138
(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide
CID 158850589
methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 123491647
3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 170356551
(2S)-2-ethyl-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 158959986

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide)?
The IUPAC name of (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide) (CID 162079760) is (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide).
What is the SMILES notation for (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide)?
The canonical SMILES for (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide) is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)Cc1ncn[nH]1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NS(C)(=O)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NS(C)(=O)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)P(C)(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]1N[C@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]1N[C@H]2CC[C@H]1C2)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]1N[C@H]2CC[C@H]1C2)C(C)C.
What is the InChIKey of (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide)?
The InChIKey is ZCEJWJIAKRYOOR-NKONPESOSA-N. The full InChI is InChI=1S/C45H68N6O6.C44H70N4O9S.C43H68N4O9S.C42H68N3O8P.C41H66N4O7.2C41H66N4O6/c1-9-28(4)44(50(7)45(56)35(27(2)3)23-39(54)43-32-17-18-34(21-32)48-43)40(57-8)25-42(55)51-19-13-16-36(51)29(5)30(6)37(52)22-33(20-31-14-11-10-12-15-31)38(53)24-41-46-26-47-49-41;1-11-28(4)40(47(7)44(53)34(27(2)3)25-37(50)41-31-19-20-33(23-31)46(41)6)38(56-8)26-39(51)48-21-15-18-35(48)42(57-9)29(5)36(49)24-32(43(52)45-58(10,54)55)22-30-16-13-12-14-17-30;1-10-27(4)40(46(6)43(52)33(26(2)3)24-36(49)39-30-18-19-32(22-30)44-39)37(55-7)25-38(50)47-20-14-17-34(47)41(56-8)28(5)35(48)23-31(42(51)45-57(9,53)54)21-29-15-12-11-13-16-29;1-10-27(4)40(44(6)42(49)33(26(2)3)24-36(47)39-30-18-19-31(22-30)43-39)37(52-7)25-38(48)45-20-14-17-34(45)41(53-8)28(5)35(46)23-32(54(9,50)51)21-29-15-12-11-13-16-29;1-10-25(4)37(44(7)41(50)35(24(2)3)43-40(49)36-29-18-19-30(22-29)42-36)33(51-8)23-34(47)45-20-14-17-31(45)39(52-9)27(6)32(46)21-26(5)38(48)28-15-12-11-13-16-28;2*1-10-27(5)38(44(7)41(49)36(25(2)3)43-40(48)37-30-18-19-31(23-30)42-37)34(50-8)24-35(47)45-20-14-17-32(45)39(51-9)28(6)33(46)22-26(4)21-29-15-12-11-13-16-29/h10-12,14-15,26-30,32-36,40,43-44,48H,9,13,16-25H2,1-8H3,(H,46,47,49);12-14,16-17,27-29,31-35,38,40-42H,11,15,18-26H2,1-10H3,(H,45,52);11-13,15-16,26-28,30-34,37,39-41,44H,10,14,17-25H2,1-9H3,(H,45,51);11-13,15-16,26-28,30-34,37,39-41,43H,10,14,17-25H2,1-9H3,(H,50,51);11-13,15-16,24-27,29-31,33,35-39,42,48H,10,14,17-23H2,1-9H3,(H,43,49);2*11-13,15-16,25-28,30-32,34,36-39,42H,10,14,17-24H2,1-9H3,(H,43,48)/t28-,29+,30+,32-,33+,34+,35-,36-,40+,43-,44-;28-,29-,31-,32+,33+,34-,35-,38+,40-,41-,42+;2*27-,28-,30-,31+,32+,33-,34-,37+,39-,40-,41+;25-,26-,27-,29-,30-,31-,33+,35-,36-,37-,38+,39+;2*26-,27+,28+,30+,31+,32+,34-,36+,37+,38+,39-/m0000011/s1.
What are the key properties of (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide)?
(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide) has a molecular weight of 5360.30 g/mol, XLogP of 34.65, 144 rotatable bonds, 14 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-4,7-dioxo-8-(1H-1,2,4-triazol-5-yl)octan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-methylphosphinic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-methylsulfonyl-4-oxohexanamide;(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;bis((1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide) is sourced from PubChem (CID 162079760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).