(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C225H351N25O40S — CID 160639634

IUPAC(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C(C)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)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C(C)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)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C(C)C)C2=O)C(C)C)cc1)C(C)C
InChIInChI=1S/C76H117N9O12S.C75H118N8O14.C74H116N8O14/c1-16-51(10)69(65(96-14)46-67(90)84-38-24-29-62(84)70(97-15)52(11)71(91)81-61(73-78-36-40-98-73)41-54-25-19-17-20-26-54)83(13)74(93)58(48(4)5)44-64(88)68(50(8)9)82(12)39-34-53-30-32-55(33-31-53)42-63(87)60(28-23-35-79-76(77)95)80-72(92)57(47(2)3)43-56(86)27-21-18-22-37-85-66(89)45-59(49(6)7)75(85)94;1-17-50(10)68(64(95-14)45-66(88)82-38-25-30-61(82)69(96-15)51(11)70(89)79-60(74(93)97-16)40-53-26-20-18-21-27-53)81(13)72(91)57(47(4)5)43-63(86)67(49(8)9)80(12)39-35-52-31-33-54(34-32-52)41-62(85)59(29-24-36-77-75(76)94)78-71(90)56(46(2)3)42-55(84)28-22-19-23-37-83-65(87)44-58(48(6)7)73(83)92;1-16-49(10)67(63(95-14)44-65(87)81-37-24-29-60(81)68(96-15)50(11)69(88)78-59(73(92)93)39-52-25-19-17-20-26-52)80(13)71(90)56(46(4)5)42-62(85)66(48(8)9)79(12)38-34-51-30-32-53(33-31-51)40-61(84)58(28-23-35-76-74(75)94)77-70(89)55(45(2)3)41-54(83)27-21-18-22-36-82-64(86)43-57(47(6)7)72(82)91/h17,19-20,25-26,30-33,36,40,47-52,57-62,65,68-70H,16,18,21-24,27-29,34-35,37-39,41-46H2,1-15H3,(H,80,92)(H,81,91)(H3,77,79,95);18,20-21,26-27,31-34,46-51,56-61,64,67-69H,17,19,22-25,28-30,35-45H2,1-16H3,(H,78,90)(H,79,89)(H3,76,77,94);17,19-20,25-26,30-33,45-50,55-60,63,66-68H,16,18,21-24,27-29,34-44H2,1-15H3,(H,77,89)(H,78,88)(H,92,93)(H3,75,76,94)/t51-,52+,57-,58-,59?,60-,61-,62-,65+,68-,69-,70+;50-,51+,56-,57-,58?,59-,60-,61-,64+,67-,68-,69+;49-,50+,55-,56-,57?,58-,59-,60-,63+,66-,67-,68+/m000/s1
InChIKeyRIZSPQDSWUFPND-MTNHIUPUSA-N
MW4078.48 g/mol
LogP25.88
Rot. Bonds132

About (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 160639634) has the molecular formula C225H351N25O40S and a molecular weight of 4078.48 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
PubChem CID160639634
Molecular FormulaC225H351N25O40S
Molecular Weight4078.48 g/mol
Exact Mass4075.59
IUPAC Name(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C(C)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)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C(C)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)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C(C)C)C2=O)C(C)C)cc1)C(C)C
InChIInChI=1S/C76H117N9O12S.C75H118N8O14.C74H116N8O14/c1-16-51(10)69(65(96-14)46-67(90)84-38-24-29-62(84)70(97-15)52(11)71(91)81-61(73-78-36-40-98-73)41-54-25-19-17-20-26-54)83(13)74(93)58(48(4)5)44-64(88)68(50(8)9)82(12)39-34-53-30-32-55(33-31-53)42-63(87)60(28-23-35-79-76(77)95)80-72(92)57(47(2)3)43-56(86)27-21-18-22-37-85-66(89)45-59(49(6)7)75(85)94;1-17-50(10)68(64(95-14)45-66(88)82-38-25-30-61(82)69(96-15)51(11)70(89)79-60(74(93)97-16)40-53-26-20-18-21-27-53)81(13)72(91)57(47(4)5)43-63(86)67(49(8)9)80(12)39-35-52-31-33-54(34-32-52)41-62(85)59(29-24-36-77-75(76)94)78-71(90)56(46(2)3)42-55(84)28-22-19-23-37-83-65(87)44-58(48(6)7)73(83)92;1-16-49(10)67(63(95-14)44-65(87)81-37-24-29-60(81)68(96-15)50(11)69(88)78-59(73(92)93)39-52-25-19-17-20-26-52)80(13)71(90)56(46(4)5)42-62(85)66(48(8)9)79(12)38-34-51-30-32-53(33-31-51)40-61(84)58(28-23-35-76-74(75)94)77-70(89)55(45(2)3)41-54(83)27-21-18-22-36-82-64(86)43-57(47(6)7)72(82)91/h17,19-20,25-26,30-33,36,40,47-52,57-62,65,68-70H,16,18,21-24,27-29,34-35,37-39,41-46H2,1-15H3,(H,80,92)(H,81,91)(H3,77,79,95);18,20-21,26-27,31-34,46-51,56-61,64,67-69H,17,19,22-25,28-30,35-45H2,1-16H3,(H,78,90)(H,79,89)(H3,76,77,94);17,19-20,25-26,30-33,45-50,55-60,63,66-68H,16,18,21-24,27-29,34-44H2,1-15H3,(H,77,89)(H,78,88)(H,92,93)(H3,75,76,94)/t51-,52+,57-,58-,59?,60-,61-,62-,65+,68-,69-,70+;50-,51+,56-,57-,58?,59-,60-,61-,64+,67-,68-,69+;49-,50+,55-,56-,57?,58-,59-,60-,63+,66-,67-,68+/m000/s1
InChIKeyRIZSPQDSWUFPND-MTNHIUPUSA-N
XLogP25.88
TPSA869.18 Ų
H-Bond Donors13
H-Bond Acceptors44
Rotatable Bonds132
Heavy Atoms291
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004078.48
LogP ≤ 525.88
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1044

Analyze (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 160527882
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane
CID 159912990
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[4-aminobutyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-5-[2-aminoethyl(methyl)amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[3-(methylamino)propyl]amino]-4-oxo-2-propan-2-ylheptanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[4-aminobutyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 159477589
(2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxo-2-propan-2-ylheptanamide
CID 161324267
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 157215956
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(4-methylpentyl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[2-[2-(propan-2-ylamino)ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[2-[2-(propan-2-ylamino)ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylheptanamide;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(4-methylpentyl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[2-[2-(propan-2-ylamino)ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 160637812
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetaldehyde
CID 160719792
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(6-methylheptyl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[3-(2-methylpropyl)phenyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[3-[methyl(propan-2-yl)amino]propyl]amino]-4-oxo-2-propan-2-ylheptanamide;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(6-methylheptyl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 159972866
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[hexyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(2-propoxyethyl)amino]-4-oxo-2-propan-2-ylheptanamide;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(pentyl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 162034901
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 159347760
methane;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[2-(2-methylpropyl)-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[2-[4-[methyl(propan-2-yl)amino]phenyl]ethyl]amino]-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[[2-(2-methylpropyl)-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanamide;methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[2-(propan-2-ylamino)-4-pyridinyl]methyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 158666905
[4-[(3S)-3-[[(2S)-9-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5S)-1-methoxy-2-methyl-3-oxo-5-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 158755862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 160639634) is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C(C)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)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C(C)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)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C(C)C)C2=O)C(C)C)cc1)C(C)C.
What is the InChIKey of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is RIZSPQDSWUFPND-MTNHIUPUSA-N. The full InChI is InChI=1S/C76H117N9O12S.C75H118N8O14.C74H116N8O14/c1-16-51(10)69(65(96-14)46-67(90)84-38-24-29-62(84)70(97-15)52(11)71(91)81-61(73-78-36-40-98-73)41-54-25-19-17-20-26-54)83(13)74(93)58(48(4)5)44-64(88)68(50(8)9)82(12)39-34-53-30-32-55(33-31-53)42-63(87)60(28-23-35-79-76(77)95)80-72(92)57(47(2)3)43-56(86)27-21-18-22-37-85-66(89)45-59(49(6)7)75(85)94;1-17-50(10)68(64(95-14)45-66(88)82-38-25-30-61(82)69(96-15)51(11)70(89)79-60(74(93)97-16)40-53-26-20-18-21-27-53)81(13)72(91)57(47(4)5)43-63(86)67(49(8)9)80(12)39-35-52-31-33-54(34-32-52)41-62(85)59(29-24-36-77-75(76)94)78-71(90)56(46(2)3)42-55(84)28-22-19-23-37-83-65(87)44-58(48(6)7)73(83)92;1-16-49(10)67(63(95-14)44-65(87)81-37-24-29-60(81)68(96-15)50(11)69(88)78-59(73(92)93)39-52-25-19-17-20-26-52)80(13)71(90)56(46(4)5)42-62(85)66(48(8)9)79(12)38-34-51-30-32-53(33-31-51)40-61(84)58(28-23-35-76-74(75)94)77-70(89)55(45(2)3)41-54(83)27-21-18-22-36-82-64(86)43-57(47(6)7)72(82)91/h17,19-20,25-26,30-33,36,40,47-52,57-62,65,68-70H,16,18,21-24,27-29,34-35,37-39,41-46H2,1-15H3,(H,80,92)(H,81,91)(H3,77,79,95);18,20-21,26-27,31-34,46-51,56-61,64,67-69H,17,19,22-25,28-30,35-45H2,1-16H3,(H,78,90)(H,79,89)(H3,76,77,94);17,19-20,25-26,30-33,45-50,55-60,63,66-68H,16,18,21-24,27-29,34-44H2,1-15H3,(H,77,89)(H,78,88)(H,92,93)(H3,75,76,94)/t51-,52+,57-,58-,59?,60-,61-,62-,65+,68-,69-,70+;50-,51+,56-,57-,58?,59-,60-,61-,64+,67-,68-,69+;49-,50+,55-,56-,57?,58-,59-,60-,63+,66-,67-,68+/m000/s1.
What are the key properties of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 4078.48 g/mol, XLogP of 25.88, 132 rotatable bonds, 13 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 160639634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).