(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide

C280H426N42O44S4 — CID 160570751

IUPAC(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CCC(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCC#Cc2cnc(SC)nc2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCC#Cc2cnc(SC)nc2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCn2ccc3c(SC)ncnc32)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)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](Cc1ccccn1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCC#Cc2cnc(SC)nc2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C72H109N11O11S.C72H108N10O11S.C71H107N11O11S.C65H102N10O11S/c1-16-47(8)65(81(12)71(91)55(44(2)3)40-59(86)64(46(6)7)80(10)11)60(93-13)41-62(88)83-35-21-26-56(83)66(94-14)48(9)57(84)39-52(37-49-23-18-17-19-24-49)68(89)75-42-50-28-30-53(31-29-50)78-69(90)51(25-20-33-74-72(73)92)38-58(85)63(45(4)5)79-61(87)27-22-34-82-36-32-54-67(82)76-43-77-70(54)95-15;1-16-48(8)66(81(12)70(90)56(45(2)3)40-60(85)65(47(6)7)80(10)11)61(92-13)41-63(87)82-36-24-29-57(82)67(93-14)49(9)58(83)39-54(37-50-25-19-17-20-26-50)68(88)75-42-51-31-33-55(34-32-51)78-69(89)53(28-23-35-74-71(73)91)38-59(84)64(46(4)5)79-62(86)30-22-18-21-27-52-43-76-72(94-15)77-44-52;1-16-47(8)65(81(12)69(90)55(44(2)3)39-59(85)64(46(6)7)80(10)11)60(92-13)40-62(87)82-35-23-27-56(82)66(93-14)48(9)57(83)38-52(36-54-26-20-21-33-73-54)67(88)75-41-49-29-31-53(32-30-49)78-68(89)51(25-22-34-74-70(72)91)37-58(84)63(45(4)5)79-61(86)28-19-17-18-24-50-42-76-71(94-15)77-43-50;1-16-43(8)60(74(12)63(83)49(40(2)3)35-53(78)59(42(6)7)73(10)11)54(85-13)36-57(81)75-33-21-24-50(75)61(86-14)44(9)51(76)30-31-55(79)68-37-45-26-28-48(29-27-45)71-62(82)47(23-20-32-67-64(66)84)34-52(77)58(41(4)5)72-56(80)25-19-17-18-22-46-38-69-65(87-15)70-39-46/h17-19,23-24,28-32,36,43-48,51-52,55-56,60,63-66H,16,20-22,25-27,33-35,37-42H2,1-15H3,(H,75,89)(H,78,90)(H,79,87)(H3,73,74,92);17,19-20,25-26,31-34,43-49,53-54,56-57,61,64-67H,16,18,22-24,28-30,35-42H2,1-15H3,(H,75,88)(H,78,89)(H,79,86)(H3,73,74,91);20-21,26,29-33,42-48,51-52,55-56,60,63-66H,16-17,19,22-23,25,27-28,34-41H2,1-15H3,(H,75,88)(H,78,89)(H,79,86)(H3,72,74,91);26-29,38-44,47,49-50,54,58-61H,16-17,19-21,23-25,30-37H2,1-15H3,(H,68,79)(H,71,82)(H,72,80)(H3,66,67,84)/t47-,48-,51+,52+,55-,56-,60+,63-,64-,65-,66+;48-,49-,53+,54+,56-,57-,61+,64-,65-,66-,67+;47-,48-,51+,52+,55-,56-,60+,63-,64-,65-,66+;43-,44-,47+,49-,50-,54+,58-,59-,60-,61+/m0000/s1
InChIKeyRANAQEKDGSNJKT-MPQAMLTASA-N
MW5213.01 g/mol
LogP32.92
Rot. Bonds159

About (2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide

(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide (PubChem CID 160570751) has the molecular formula C280H426N42O44S4 and a molecular weight of 5213.01 g/mol. Its IUPAC name is (2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide.

Molecular Properties

Compound Name(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide
PubChem CID160570751
Molecular FormulaC280H426N42O44S4
Molecular Weight5213.01 g/mol
Exact Mass5209.13
IUPAC Name(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CCC(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCC#Cc2cnc(SC)nc2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCC#Cc2cnc(SC)nc2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCn2ccc3c(SC)ncnc32)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)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](Cc1ccccn1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCC#Cc2cnc(SC)nc2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C72H109N11O11S.C72H108N10O11S.C71H107N11O11S.C65H102N10O11S/c1-16-47(8)65(81(12)71(91)55(44(2)3)40-59(86)64(46(6)7)80(10)11)60(93-13)41-62(88)83-35-21-26-56(83)66(94-14)48(9)57(84)39-52(37-49-23-18-17-19-24-49)68(89)75-42-50-28-30-53(31-29-50)78-69(90)51(25-20-33-74-72(73)92)38-58(85)63(45(4)5)79-61(87)27-22-34-82-36-32-54-67(82)76-43-77-70(54)95-15;1-16-48(8)66(81(12)70(90)56(45(2)3)40-60(85)65(47(6)7)80(10)11)61(92-13)41-63(87)82-36-24-29-57(82)67(93-14)49(9)58(83)39-54(37-50-25-19-17-20-26-50)68(88)75-42-51-31-33-55(34-32-51)78-69(89)53(28-23-35-74-71(73)91)38-59(84)64(46(4)5)79-62(86)30-22-18-21-27-52-43-76-72(94-15)77-44-52;1-16-47(8)65(81(12)69(90)55(44(2)3)39-59(85)64(46(6)7)80(10)11)60(92-13)40-62(87)82-35-23-27-56(82)66(93-14)48(9)57(83)38-52(36-54-26-20-21-33-73-54)67(88)75-41-49-29-31-53(32-30-49)78-68(89)51(25-22-34-74-70(72)91)37-58(84)63(45(4)5)79-61(86)28-19-17-18-24-50-42-76-71(94-15)77-43-50;1-16-43(8)60(74(12)63(83)49(40(2)3)35-53(78)59(42(6)7)73(10)11)54(85-13)36-57(81)75-33-21-24-50(75)61(86-14)44(9)51(76)30-31-55(79)68-37-45-26-28-48(29-27-45)71-62(82)47(23-20-32-67-64(66)84)34-52(77)58(41(4)5)72-56(80)25-19-17-18-22-46-38-69-65(87-15)70-39-46/h17-19,23-24,28-32,36,43-48,51-52,55-56,60,63-66H,16,20-22,25-27,33-35,37-42H2,1-15H3,(H,75,89)(H,78,90)(H,79,87)(H3,73,74,92);17,19-20,25-26,31-34,43-49,53-54,56-57,61,64-67H,16,18,22-24,28-30,35-42H2,1-15H3,(H,75,88)(H,78,89)(H,79,86)(H3,73,74,91);20-21,26,29-33,42-48,51-52,55-56,60,63-66H,16-17,19,22-23,25,27-28,34-41H2,1-15H3,(H,75,88)(H,78,89)(H,79,86)(H3,72,74,91);26-29,38-44,47,49-50,54,58-61H,16-17,19-21,23-25,30-37H2,1-15H3,(H,68,79)(H,71,82)(H,72,80)(H3,66,67,84)/t47-,48-,51+,52+,55-,56-,60+,63-,64-,65-,66+;48-,49-,53+,54+,56-,57-,61+,64-,65-,66-,67+;47-,48-,51+,52+,55-,56-,60+,63-,64-,65-,66+;43-,44-,47+,49-,50-,54+,58-,59-,60-,61+/m0000/s1
InChIKeyRANAQEKDGSNJKT-MPQAMLTASA-N
XLogP32.92
TPSA1144.74 Ų
H-Bond Donors20
H-Bond Acceptors62
Rotatable Bonds159
Heavy Atoms370
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005213.01
LogP ≤ 532.92
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1062

Analyze (2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide with MolForge

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Launch Full Analysis

Related Compounds

8-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 161020838
(2,3,4,5,6-pentafluorophenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate
CID 158765993
ethyl 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylate
CID 159830757
(2,3,4,6-tetrafluoro-5-methylphenyl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-3-methylpiperidine-4-carboxylate
CID 159198765
methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate
CID 161386211
9H-fluoren-9-ylmethyl N-[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]carbamate
CID 158413547
(2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate
CID 159866158
(2,5-dioxopyrrolidin-1-yl) 1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1-methylpiperidin-1-ium-4-carboxylate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-1,3-dioxane-5-carboxylate;(2,3,4,6-tetrafluoro-5-methylphenyl) 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carboxylate;(2,3,4,6-tetrafluoro-5-methylphenyl) 1-[4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carboxylate;iodide
CID 158499593
1-[4-[[(3S,6R)-6-[[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-N,2-dimethylpiperidine-4-carboxamide;1-[4-[[(3S,6R)-6-[[4-[2-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]ethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutanoyl]-N,2-dimethylpiperidine-4-carboxamide
CID 157212461
(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[2-[2-[2-[2-(2-methyl-4-propanoylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxoheptanamide;(2,3,4,5,6-pentafluorophenyl) 1-[2-[2-[2-[2-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]-2-methylpiperidine-4-carboxylate
CID 161294740
(2R,4R)-1-[4-[[(3S,6R)-6-[[4-(acetamidomethyl)phenyl]carbamoyl]-2-methyl-4-oxooctan-3-yl]amino]-4-oxobutyl]-N-[[[(2R,4R)-1-[4-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-4-oxobutyl]-2-methylpiperidine-4-carbonyl]amino]methyl]-2-methylpiperidine-4-carboxamide
CID 163478843
4-[5-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-2,5-dioxopentyl]-4-cyano-N-methylcyclohexane-1-carboxamide
CID 161162119

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide?
The IUPAC name of (2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide (CID 160570751) is (2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide.
What is the SMILES notation for (2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide?
The canonical SMILES for (2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CCC(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCC#Cc2cnc(SC)nc2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCC#Cc2cnc(SC)nc2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCn2ccc3c(SC)ncnc32)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)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](Cc1ccccn1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCC#Cc2cnc(SC)nc2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of (2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide?
The InChIKey is RANAQEKDGSNJKT-MPQAMLTASA-N. The full InChI is InChI=1S/C72H109N11O11S.C72H108N10O11S.C71H107N11O11S.C65H102N10O11S/c1-16-47(8)65(81(12)71(91)55(44(2)3)40-59(86)64(46(6)7)80(10)11)60(93-13)41-62(88)83-35-21-26-56(83)66(94-14)48(9)57(84)39-52(37-49-23-18-17-19-24-49)68(89)75-42-50-28-30-53(31-29-50)78-69(90)51(25-20-33-74-72(73)92)38-58(85)63(45(4)5)79-61(87)27-22-34-82-36-32-54-67(82)76-43-77-70(54)95-15;1-16-48(8)66(81(12)70(90)56(45(2)3)40-60(85)65(47(6)7)80(10)11)61(92-13)41-63(87)82-36-24-29-57(82)67(93-14)49(9)58(83)39-54(37-50-25-19-17-20-26-50)68(88)75-42-51-31-33-55(34-32-51)78-69(89)53(28-23-35-74-71(73)91)38-59(84)64(46(4)5)79-62(86)30-22-18-21-27-52-43-76-72(94-15)77-44-52;1-16-47(8)65(81(12)69(90)55(44(2)3)39-59(85)64(46(6)7)80(10)11)60(92-13)40-62(87)82-35-23-27-56(82)66(93-14)48(9)57(83)38-52(36-54-26-20-21-33-73-54)67(88)75-41-49-29-31-53(32-30-49)78-68(89)51(25-22-34-74-70(72)91)37-58(84)63(45(4)5)79-61(86)28-19-17-18-24-50-42-76-71(94-15)77-43-50;1-16-43(8)60(74(12)63(83)49(40(2)3)35-53(78)59(42(6)7)73(10)11)54(85-13)36-57(81)75-33-21-24-50(75)61(86-14)44(9)51(76)30-31-55(79)68-37-45-26-28-48(29-27-45)71-62(82)47(23-20-32-67-64(66)84)34-52(77)58(41(4)5)72-56(80)25-19-17-18-22-46-38-69-65(87-15)70-39-46/h17-19,23-24,28-32,36,43-48,51-52,55-56,60,63-66H,16,20-22,25-27,33-35,37-42H2,1-15H3,(H,75,89)(H,78,90)(H,79,87)(H3,73,74,92);17,19-20,25-26,31-34,43-49,53-54,56-57,61,64-67H,16,18,22-24,28-30,35-42H2,1-15H3,(H,75,88)(H,78,89)(H,79,86)(H3,73,74,91);20-21,26,29-33,42-48,51-52,55-56,60,63-66H,16-17,19,22-23,25,27-28,34-41H2,1-15H3,(H,75,88)(H,78,89)(H,79,86)(H3,72,74,91);26-29,38-44,47,49-50,54,58-61H,16-17,19-21,23-25,30-37H2,1-15H3,(H,68,79)(H,71,82)(H,72,80)(H3,66,67,84)/t47-,48-,51+,52+,55-,56-,60+,63-,64-,65-,66+;48-,49-,53+,54+,56-,57-,61+,64-,65-,66-,67+;47-,48-,51+,52+,55-,56-,60+,63-,64-,65-,66+;43-,44-,47+,49-,50-,54+,58-,59-,60-,61+/m0000/s1.
What are the key properties of (2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide?
(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide has a molecular weight of 5213.01 g/mol, XLogP of 32.92, 159 rotatable bonds, 20 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[4-(4-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)butanoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-2-(pyridin-2-ylmethyl)hexanoyl]amino]methyl]phenyl]-6-methyl-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxoheptanamide is sourced from PubChem (CID 160570751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).