(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C287H423N29O55 — CID 159464974

IUPAC(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC[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)O)OC)N(C)C(=O)[C@@H](CC(=O)C1[C@H]2CC[C@H](C2)N1C(=O)CCCCCCC(=O)CCCC(C)=O)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)c1ncccn1)OC)N(C)C(=O)[C@@H](CC(=O)C1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(=O)C(C)CC(=O)O)C(C)C)cc1)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)c1ncccn1)OC)N(C)C(=O)[C@@H](CC(=O)C1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1)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)c1ncccn1)OC)N(C)C(=O)[C@@H](CC(=O)C1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCNC(=O)CC(C)C(=O)O)C(C)C)cc1)C(C)C
InChIInChI=1S/C78H114N8O15.C77H113N9O15.C77H111N9O14.C55H85N3O11/c1-12-50(6)71(68(99-10)46-69(92)85-38-21-27-63(85)73(100-11)52(8)65(89)43-57(74-80-36-22-37-81-74)40-53-23-16-15-17-24-53)84(9)76(96)61(49(4)5)45-67(91)72-56-33-34-58(42-56)86(72)78(98)101-47-55-31-29-54(30-32-55)41-66(90)62(26-20-35-82-77(79)97)83-75(95)60(48(2)3)44-59(87)25-18-13-14-19-28-64(88)51(7)39-70(93)94;1-12-49(6)69(66(99-10)45-68(92)85-37-20-26-62(85)71(100-11)51(8)63(88)42-56(72-80-35-21-36-81-72)39-52-22-15-13-16-23-52)84(9)74(94)60(48(4)5)44-65(90)70-55-31-32-57(41-55)86(70)77(98)101-46-54-29-27-53(28-30-54)40-64(89)61(25-19-34-82-76(78)97)83-73(93)59(47(2)3)43-58(87)24-17-14-18-33-79-67(91)38-50(7)75(95)96;1-12-49(6)69(66(98-10)45-68(92)84-37-20-26-62(84)71(99-11)51(8)63(88)42-56(72-79-34-21-35-80-72)39-52-22-15-13-16-23-52)83(9)75(95)60(48(4)5)44-65(90)70-55-31-32-57(41-55)86(70)77(97)100-46-54-29-27-53(28-30-54)40-64(89)61(25-19-33-81-76(78)96)82-73(93)59(47(2)3)43-58(87)24-17-14-18-36-85-67(91)38-50(7)74(85)94;1-10-36(4)51(48(68-8)34-50(64)57-29-19-25-45(57)53(69-9)38(6)46(61)32-41(55(66)67)30-39-21-14-13-15-22-39)56(7)54(65)44(35(2)3)33-47(62)52-40-27-28-42(31-40)58(52)49(63)26-17-12-11-16-23-43(60)24-18-20-37(5)59/h15-17,22-24,29-32,36-37,48-52,56-58,60-63,68,71-73H,12-14,18-21,25-28,33-35,38-47H2,1-11H3,(H,83,95)(H,93,94)(H3,79,82,97);13,15-16,21-23,27-30,35-36,47-51,55-57,59-62,66,69-71H,12,14,17-20,24-26,31-34,37-46H2,1-11H3,(H,79,91)(H,83,93)(H,95,96)(H3,78,82,97);13,15-16,21-23,27-30,34-35,47-51,55-57,59-62,66,69-71H,12,14,17-20,24-26,31-33,36-46H2,1-11H3,(H,82,93)(H3,78,81,96);13-15,21-22,35-36,38,40-42,44-45,48,51-53H,10-12,16-20,23-34H2,1-9H3,(H,66,67)/t50-,51?,52-,56-,57-,58+,60-,61-,62-,63-,68+,71-,72?,73+;2*49-,50?,51-,55-,56-,57+,59-,60-,61-,62-,66+,69-,70?,71+;36-,38-,40-,41+,42+,44-,45-,48+,51-,52?,53+/m0000/s1
InChIKeyLVBHRLCKGIQMGV-ZKDQMTDZSA-N
MW5159.69 g/mol
LogP36.99
Rot. Bonds162

About (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 159464974) has the molecular formula C287H423N29O55 and a molecular weight of 5159.69 g/mol. Its IUPAC name is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID159464974
Molecular FormulaC287H423N29O55
Molecular Weight5159.69 g/mol
Exact Mass5156.12
IUPAC Name(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC[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)O)OC)N(C)C(=O)[C@@H](CC(=O)C1[C@H]2CC[C@H](C2)N1C(=O)CCCCCCC(=O)CCCC(C)=O)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)c1ncccn1)OC)N(C)C(=O)[C@@H](CC(=O)C1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(=O)C(C)CC(=O)O)C(C)C)cc1)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)c1ncccn1)OC)N(C)C(=O)[C@@H](CC(=O)C1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1)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)c1ncccn1)OC)N(C)C(=O)[C@@H](CC(=O)C1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCNC(=O)CC(C)C(=O)O)C(C)C)cc1)C(C)C
InChIInChI=1S/C78H114N8O15.C77H113N9O15.C77H111N9O14.C55H85N3O11/c1-12-50(6)71(68(99-10)46-69(92)85-38-21-27-63(85)73(100-11)52(8)65(89)43-57(74-80-36-22-37-81-74)40-53-23-16-15-17-24-53)84(9)76(96)61(49(4)5)45-67(91)72-56-33-34-58(42-56)86(72)78(98)101-47-55-31-29-54(30-32-55)41-66(90)62(26-20-35-82-77(79)97)83-75(95)60(48(2)3)44-59(87)25-18-13-14-19-28-64(88)51(7)39-70(93)94;1-12-49(6)69(66(99-10)45-68(92)85-37-20-26-62(85)71(100-11)51(8)63(88)42-56(72-80-35-21-36-81-72)39-52-22-15-13-16-23-52)84(9)74(94)60(48(4)5)44-65(90)70-55-31-32-57(41-55)86(70)77(98)101-46-54-29-27-53(28-30-54)40-64(89)61(25-19-34-82-76(78)97)83-73(93)59(47(2)3)43-58(87)24-17-14-18-33-79-67(91)38-50(7)75(95)96;1-12-49(6)69(66(98-10)45-68(92)84-37-20-26-62(84)71(99-11)51(8)63(88)42-56(72-79-34-21-35-80-72)39-52-22-15-13-16-23-52)83(9)75(95)60(48(4)5)44-65(90)70-55-31-32-57(41-55)86(70)77(97)100-46-54-29-27-53(28-30-54)40-64(89)61(25-19-33-81-76(78)96)82-73(93)59(47(2)3)43-58(87)24-17-14-18-36-85-67(91)38-50(7)74(85)94;1-10-36(4)51(48(68-8)34-50(64)57-29-19-25-45(57)53(69-9)38(6)46(61)32-41(55(66)67)30-39-21-14-13-15-22-39)56(7)54(65)44(35(2)3)33-47(62)52-40-27-28-42(31-40)58(52)49(63)26-17-12-11-16-23-43(60)24-18-20-37(5)59/h15-17,22-24,29-32,36-37,48-52,56-58,60-63,68,71-73H,12-14,18-21,25-28,33-35,38-47H2,1-11H3,(H,83,95)(H,93,94)(H3,79,82,97);13,15-16,21-23,27-30,35-36,47-51,55-57,59-62,66,69-71H,12,14,17-20,24-26,31-34,37-46H2,1-11H3,(H,79,91)(H,83,93)(H,95,96)(H3,78,82,97);13,15-16,21-23,27-30,34-35,47-51,55-57,59-62,66,69-71H,12,14,17-20,24-26,31-33,36-46H2,1-11H3,(H,82,93)(H3,78,81,96);13-15,21-22,35-36,38,40-42,44-45,48,51-53H,10-12,16-20,23-34H2,1-9H3,(H,66,67)/t50-,51?,52-,56-,57-,58+,60-,61-,62-,63-,68+,71-,72?,73+;2*49-,50?,51-,55-,56-,57+,59-,60-,61-,62-,66+,69-,70?,71+;36-,38-,40-,41+,42+,44-,45-,48+,51-,52?,53+/m0000/s1
InChIKeyLVBHRLCKGIQMGV-ZKDQMTDZSA-N
XLogP36.99
TPSA1143.82 Ų
H-Bond Donors13
H-Bond Acceptors58
Rotatable Bonds162
Heavy Atoms371
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005159.69
LogP ≤ 536.99
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1058

Analyze (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 159464974) is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is 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)O)OC)N(C)C(=O)[C@@H](CC(=O)C1[C@H]2CC[C@H](C2)N1C(=O)CCCCCCC(=O)CCCC(C)=O)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)c1ncccn1)OC)N(C)C(=O)[C@@H](CC(=O)C1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(=O)C(C)CC(=O)O)C(C)C)cc1)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)c1ncccn1)OC)N(C)C(=O)[C@@H](CC(=O)C1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1)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)c1ncccn1)OC)N(C)C(=O)[C@@H](CC(=O)C1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCNC(=O)CC(C)C(=O)O)C(C)C)cc1)C(C)C.
What is the InChIKey of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LVBHRLCKGIQMGV-ZKDQMTDZSA-N. The full InChI is InChI=1S/C78H114N8O15.C77H113N9O15.C77H111N9O14.C55H85N3O11/c1-12-50(6)71(68(99-10)46-69(92)85-38-21-27-63(85)73(100-11)52(8)65(89)43-57(74-80-36-22-37-81-74)40-53-23-16-15-17-24-53)84(9)76(96)61(49(4)5)45-67(91)72-56-33-34-58(42-56)86(72)78(98)101-47-55-31-29-54(30-32-55)41-66(90)62(26-20-35-82-77(79)97)83-75(95)60(48(2)3)44-59(87)25-18-13-14-19-28-64(88)51(7)39-70(93)94;1-12-49(6)69(66(99-10)45-68(92)85-37-20-26-62(85)71(100-11)51(8)63(88)42-56(72-80-35-21-36-81-72)39-52-22-15-13-16-23-52)84(9)74(94)60(48(4)5)44-65(90)70-55-31-32-57(41-55)86(70)77(98)101-46-54-29-27-53(28-30-54)40-64(89)61(25-19-34-82-76(78)97)83-73(93)59(47(2)3)43-58(87)24-17-14-18-33-79-67(91)38-50(7)75(95)96;1-12-49(6)69(66(98-10)45-68(92)84-37-20-26-62(84)71(99-11)51(8)63(88)42-56(72-79-34-21-35-80-72)39-52-22-15-13-16-23-52)83(9)75(95)60(48(4)5)44-65(90)70-55-31-32-57(41-55)86(70)77(97)100-46-54-29-27-53(28-30-54)40-64(89)61(25-19-33-81-76(78)96)82-73(93)59(47(2)3)43-58(87)24-17-14-18-36-85-67(91)38-50(7)74(85)94;1-10-36(4)51(48(68-8)34-50(64)57-29-19-25-45(57)53(69-9)38(6)46(61)32-41(55(66)67)30-39-21-14-13-15-22-39)56(7)54(65)44(35(2)3)33-47(62)52-40-27-28-42(31-40)58(52)49(63)26-17-12-11-16-23-43(60)24-18-20-37(5)59/h15-17,22-24,29-32,36-37,48-52,56-58,60-63,68,71-73H,12-14,18-21,25-28,33-35,38-47H2,1-11H3,(H,83,95)(H,93,94)(H3,79,82,97);13,15-16,21-23,27-30,35-36,47-51,55-57,59-62,66,69-71H,12,14,17-20,24-26,31-34,37-46H2,1-11H3,(H,79,91)(H,83,93)(H,95,96)(H3,78,82,97);13,15-16,21-23,27-30,34-35,47-51,55-57,59-62,66,69-71H,12,14,17-20,24-26,31-33,36-46H2,1-11H3,(H,82,93)(H3,78,81,96);13-15,21-22,35-36,38,40-42,44-45,48,51-53H,10-12,16-20,23-34H2,1-9H3,(H,66,67)/t50-,51?,52-,56-,57-,58+,60-,61-,62-,63-,68+,71-,72?,73+;2*49-,50?,51-,55-,56-,57+,59-,60-,61-,62-,66+,69-,70?,71+;36-,38-,40-,41+,42+,44-,45-,48+,51-,52?,53+/m0000/s1.
What are the key properties of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 5159.69 g/mol, XLogP of 36.99, 162 rotatable bonds, 13 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,4S)-2-(8,12-dioxotridecanoyl)-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-oxohexanoic acid;(13S)-13-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-3,14-dimethyl-4,11-dioxopentadecanoic acid;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl]amino]-2-methyl-4-oxobutanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,4S)-3-[(3S)-3-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-pyrimidin-2-ylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 159464974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).