(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane

C213H327N21O41 — CID 159761686

IUPAC(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane
SMILESC.C.C.C.CC[C@H](C)C([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)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCCCCC(=O)CCCC(C)=O)C(C)C.CC[C@H](C)C([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)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCNC(=O)C(C)C(O)C=O)C(C)C)cc1)C(C)C.CC[C@H](C)C([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)[C@@H]1[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/2C77H113N9O15.C55H85N3O11.4CH4/c1-12-49(6)69(67(99-10)44-68(93)85-37-20-26-62(85)71(100-11)50(7)63(89)41-56(72-79-35-21-36-80-72)38-52-22-15-13-16-23-52)84(9)75(96)60(48(4)5)43-65(91)70-55-31-32-57(40-55)86(70)77(98)101-46-54-29-27-53(28-30-54)39-64(90)61(25-19-34-82-76(78)97)83-74(95)59(47(2)3)42-58(88)24-17-14-18-33-81-73(94)51(8)66(92)45-87;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;1-10-36(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;;;;/h13,15-16,21-23,27-30,35-36,45,47-51,55-57,59-62,66-67,69-71,92H,12,14,17-20,24-26,31-34,37-44,46H2,1-11H3,(H,81,94)(H,83,95)(H3,78,82,97);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);13-15,21-22,35-36,38,40-42,44-45,48,51-53H,10-12,16-20,23-34H2,1-9H3,(H,66,67);4*1H4/t49-,50-,51?,55-,56-,57+,59-,60-,61-,62-,66?,67+,69?,70-,71+;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+;;;;/m000..../s1
InChIKeyNEYXMXXDKVGXOM-DPCXELPCSA-N
MW3838.06 g/mol
LogP28.05
Rot. Bonds120

About (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane

(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane (PubChem CID 159761686) has the molecular formula C213H327N21O41 and a molecular weight of 3838.06 g/mol. Its IUPAC name is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane.

Molecular Properties

Compound Name(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane
PubChem CID159761686
Molecular FormulaC213H327N21O41
Molecular Weight3838.06 g/mol
Exact Mass3835.41
IUPAC Name(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane
SMILESC.C.C.C.CC[C@H](C)C([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)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCCCCC(=O)CCCC(C)=O)C(C)C.CC[C@H](C)C([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)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCNC(=O)C(C)C(O)C=O)C(C)C)cc1)C(C)C.CC[C@H](C)C([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)[C@@H]1[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/2C77H113N9O15.C55H85N3O11.4CH4/c1-12-49(6)69(67(99-10)44-68(93)85-37-20-26-62(85)71(100-11)50(7)63(89)41-56(72-79-35-21-36-80-72)38-52-22-15-13-16-23-52)84(9)75(96)60(48(4)5)43-65(91)70-55-31-32-57(40-55)86(70)77(98)101-46-54-29-27-53(28-30-54)39-64(90)61(25-19-34-82-76(78)97)83-74(95)59(47(2)3)42-58(88)24-17-14-18-33-81-73(94)51(8)66(92)45-87;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;1-10-36(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;;;;/h13,15-16,21-23,27-30,35-36,45,47-51,55-57,59-62,66-67,69-71,92H,12,14,17-20,24-26,31-34,37-44,46H2,1-11H3,(H,81,94)(H,83,95)(H3,78,82,97);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);13-15,21-22,35-36,38,40-42,44-45,48,51-53H,10-12,16-20,23-34H2,1-9H3,(H,66,67);4*1H4/t49-,50-,51?,55-,56-,57+,59-,60-,61-,62-,66?,67+,69?,70-,71+;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+;;;;/m000..../s1
InChIKeyNEYXMXXDKVGXOM-DPCXELPCSA-N
XLogP28.05
TPSA851.57 Ų
H-Bond Donors11
H-Bond Acceptors43
Rotatable Bonds120
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003838.06
LogP ≤ 528.05
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1043

Analyze (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane with MolForge

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What is the IUPAC name of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane?
The IUPAC name of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane (CID 159761686) is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane.
What is the SMILES notation for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane?
The canonical SMILES for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane is C.C.C.C.CC[C@H](C)C([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)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCCCCC(=O)CCCC(C)=O)C(C)C.CC[C@H](C)C([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)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCNC(=O)C(C)C(O)C=O)C(C)C)cc1)C(C)C.CC[C@H](C)C([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)[C@@H]1[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,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane?
The InChIKey is NEYXMXXDKVGXOM-DPCXELPCSA-N. The full InChI is InChI=1S/2C77H113N9O15.C55H85N3O11.4CH4/c1-12-49(6)69(67(99-10)44-68(93)85-37-20-26-62(85)71(100-11)50(7)63(89)41-56(72-79-35-21-36-80-72)38-52-22-15-13-16-23-52)84(9)75(96)60(48(4)5)43-65(91)70-55-31-32-57(40-55)86(70)77(98)101-46-54-29-27-53(28-30-54)39-64(90)61(25-19-34-82-76(78)97)83-74(95)59(47(2)3)42-58(88)24-17-14-18-33-81-73(94)51(8)66(92)45-87;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;1-10-36(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;;;;/h13,15-16,21-23,27-30,35-36,45,47-51,55-57,59-62,66-67,69-71,92H,12,14,17-20,24-26,31-34,37-44,46H2,1-11H3,(H,81,94)(H,83,95)(H3,78,82,97);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);13-15,21-22,35-36,38,40-42,44-45,48,51-53H,10-12,16-20,23-34H2,1-9H3,(H,66,67);4*1H4/t49-,50-,51?,55-,56-,57+,59-,60-,61-,62-,66?,67+,69?,70-,71+;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+;;;;/m000..../s1.
What are the key properties of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane?
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane has a molecular weight of 3838.06 g/mol, XLogP of 28.05, 120 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S)-4-[(1R,3S,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;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[(3-hydroxy-2-methyl-4-oxobutanoyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,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;4-[[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1R,3S,4S)-3-[(3S)-3-[[(3R,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;methane is sourced from PubChem (CID 159761686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).