(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

C304H482N28O42 — CID 157429449

IUPAC(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
SMILESCC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1ccc2ccncc2c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1ccc2cnccc2c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1ccc2cnccc2c1)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([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1cccc2cnccc12)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1cccc2cnccc12)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([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1cncc2ccccc12)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1cncc2ccccc12)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/3C44H70N4O6.4C43H68N4O6/c1-12-30(6)43(47(10)44(53)35(28(2)3)24-39(51)42(29(4)5)46(8)9)40(54-11)25-41(52)48-23-15-19-37(48)36(27-49)31(7)38(50)20-14-17-32-16-13-18-33-26-45-22-21-34(32)33;1-12-30(6)43(47(10)44(53)35(28(2)3)24-39(51)42(29(4)5)46(8)9)40(54-11)25-41(52)48-22-14-16-37(48)36(27-49)31(7)38(50)17-13-15-32-18-19-34-26-45-21-20-33(34)23-32;1-12-30(6)43(47(10)44(53)35(28(2)3)23-39(51)42(29(4)5)46(8)9)40(54-11)24-41(52)48-22-16-20-37(48)36(27-49)31(7)38(50)21-15-18-33-26-45-25-32-17-13-14-19-34(32)33;1-11-29(6)42(46(9)43(52)34(27(2)3)23-38(50)41(44-8)28(4)5)39(53-10)24-40(51)47-22-14-18-36(47)35(26-48)30(7)37(49)19-13-16-31-15-12-17-32-25-45-21-20-33(31)32;1-11-29(6)42(46(9)43(52)34(27(2)3)23-38(50)41(44-8)28(4)5)39(53-10)24-40(51)47-21-13-15-36(47)35(26-48)30(7)37(49)16-12-14-31-17-18-33-25-45-20-19-32(33)22-31;1-11-29(6)42(46(9)43(52)34(27(2)3)23-38(50)41(44-8)28(4)5)39(53-10)24-40(51)47-21-13-15-36(47)35(26-48)30(7)37(49)16-12-14-31-17-18-32-19-20-45-25-33(32)22-31;1-11-29(6)42(46(9)43(52)34(27(2)3)22-38(50)41(44-8)28(4)5)39(53-10)23-40(51)47-21-15-19-36(47)35(26-48)30(7)37(49)20-14-17-32-25-45-24-31-16-12-13-18-33(31)32/h13,16,18,21-22,26,28-31,35-37,40,42-43,49H,12,14-15,17,19-20,23-25,27H2,1-11H3;18-21,23,26,28-31,35-37,40,42-43,49H,12-17,22,24-25,27H2,1-11H3;13-14,17,19,25-26,28-31,35-37,40,42-43,49H,12,15-16,18,20-24,27H2,1-11H3;12,15,17,20-21,25,27-30,34-36,39,41-42,44,48H,11,13-14,16,18-19,22-24,26H2,1-10H3;2*17-20,22,25,27-30,34-36,39,41-42,44,48H,11-16,21,23-24,26H2,1-10H3;12-13,16,18,24-25,27-30,34-36,39,41-42,44,48H,11,14-15,17,19-23,26H2,1-10H3/t3*30-,31+,35-,36+,37-,40+,42-,43?;4*29-,30+,34-,35+,36-,39+,41-,42?/m0000000/s1
InChIKeyBQIYGZQMQNTATH-XKBQFMPMSA-N
MW5201.35 g/mol
LogP43.84
Rot. Bonds154

About (2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (PubChem CID 157429449) has the molecular formula C304H482N28O42 and a molecular weight of 5201.35 g/mol. Its IUPAC name is (2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

Compound Name(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
PubChem CID157429449
Molecular FormulaC304H482N28O42
Molecular Weight5201.35 g/mol
Exact Mass5197.64
IUPAC Name(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
SMILESCC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1ccc2ccncc2c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1ccc2cnccc2c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1ccc2cnccc2c1)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([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1cccc2cnccc12)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1cccc2cnccc12)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([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1cncc2ccccc12)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1cncc2ccccc12)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/3C44H70N4O6.4C43H68N4O6/c1-12-30(6)43(47(10)44(53)35(28(2)3)24-39(51)42(29(4)5)46(8)9)40(54-11)25-41(52)48-23-15-19-37(48)36(27-49)31(7)38(50)20-14-17-32-16-13-18-33-26-45-22-21-34(32)33;1-12-30(6)43(47(10)44(53)35(28(2)3)24-39(51)42(29(4)5)46(8)9)40(54-11)25-41(52)48-22-14-16-37(48)36(27-49)31(7)38(50)17-13-15-32-18-19-34-26-45-21-20-33(34)23-32;1-12-30(6)43(47(10)44(53)35(28(2)3)23-39(51)42(29(4)5)46(8)9)40(54-11)24-41(52)48-22-16-20-37(48)36(27-49)31(7)38(50)21-15-18-33-26-45-25-32-17-13-14-19-34(32)33;1-11-29(6)42(46(9)43(52)34(27(2)3)23-38(50)41(44-8)28(4)5)39(53-10)24-40(51)47-22-14-18-36(47)35(26-48)30(7)37(49)19-13-16-31-15-12-17-32-25-45-21-20-33(31)32;1-11-29(6)42(46(9)43(52)34(27(2)3)23-38(50)41(44-8)28(4)5)39(53-10)24-40(51)47-21-13-15-36(47)35(26-48)30(7)37(49)16-12-14-31-17-18-33-25-45-20-19-32(33)22-31;1-11-29(6)42(46(9)43(52)34(27(2)3)23-38(50)41(44-8)28(4)5)39(53-10)24-40(51)47-21-13-15-36(47)35(26-48)30(7)37(49)16-12-14-31-17-18-32-19-20-45-25-33(32)22-31;1-11-29(6)42(46(9)43(52)34(27(2)3)22-38(50)41(44-8)28(4)5)39(53-10)23-40(51)47-21-15-19-36(47)35(26-48)30(7)37(49)20-14-17-32-25-45-24-31-16-12-13-18-33(31)32/h13,16,18,21-22,26,28-31,35-37,40,42-43,49H,12,14-15,17,19-20,23-25,27H2,1-11H3;18-21,23,26,28-31,35-37,40,42-43,49H,12-17,22,24-25,27H2,1-11H3;13-14,17,19,25-26,28-31,35-37,40,42-43,49H,12,15-16,18,20-24,27H2,1-11H3;12,15,17,20-21,25,27-30,34-36,39,41-42,44,48H,11,13-14,16,18-19,22-24,26H2,1-10H3;2*17-20,22,25,27-30,34-36,39,41-42,44,48H,11-16,21,23-24,26H2,1-10H3;12-13,16,18,24-25,27-30,34-36,39,41-42,44,48H,11,14-15,17,19-23,26H2,1-10H3/t3*30-,31+,35-,36+,37-,40+,42-,43?;4*29-,30+,34-,35+,36-,39+,41-,42?/m0000000/s1
InChIKeyBQIYGZQMQNTATH-XKBQFMPMSA-N
XLogP43.84
TPSA877.61 Ų
H-Bond Donors11
H-Bond Acceptors56
Rotatable Bonds154
Heavy Atoms374
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005201.35
LogP ≤ 543.84
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1056

Analyze (2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?
The IUPAC name of (2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (CID 157429449) is (2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.
What is the SMILES notation for (2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?
The canonical SMILES for (2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1ccc2ccncc2c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1ccc2cnccc2c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1ccc2cnccc2c1)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([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1cccc2cnccc12)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1cccc2cnccc12)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([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1cncc2ccccc12)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C.CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)CCCc1cncc2ccccc12)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 (2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?
The InChIKey is BQIYGZQMQNTATH-XKBQFMPMSA-N. The full InChI is InChI=1S/3C44H70N4O6.4C43H68N4O6/c1-12-30(6)43(47(10)44(53)35(28(2)3)24-39(51)42(29(4)5)46(8)9)40(54-11)25-41(52)48-23-15-19-37(48)36(27-49)31(7)38(50)20-14-17-32-16-13-18-33-26-45-22-21-34(32)33;1-12-30(6)43(47(10)44(53)35(28(2)3)24-39(51)42(29(4)5)46(8)9)40(54-11)25-41(52)48-22-14-16-37(48)36(27-49)31(7)38(50)17-13-15-32-18-19-34-26-45-21-20-33(34)23-32;1-12-30(6)43(47(10)44(53)35(28(2)3)23-39(51)42(29(4)5)46(8)9)40(54-11)24-41(52)48-22-16-20-37(48)36(27-49)31(7)38(50)21-15-18-33-26-45-25-32-17-13-14-19-34(32)33;1-11-29(6)42(46(9)43(52)34(27(2)3)23-38(50)41(44-8)28(4)5)39(53-10)24-40(51)47-22-14-18-36(47)35(26-48)30(7)37(49)19-13-16-31-15-12-17-32-25-45-21-20-33(31)32;1-11-29(6)42(46(9)43(52)34(27(2)3)23-38(50)41(44-8)28(4)5)39(53-10)24-40(51)47-21-13-15-36(47)35(26-48)30(7)37(49)16-12-14-31-17-18-33-25-45-20-19-32(33)22-31;1-11-29(6)42(46(9)43(52)34(27(2)3)23-38(50)41(44-8)28(4)5)39(53-10)24-40(51)47-21-13-15-36(47)35(26-48)30(7)37(49)16-12-14-31-17-18-32-19-20-45-25-33(32)22-31;1-11-29(6)42(46(9)43(52)34(27(2)3)22-38(50)41(44-8)28(4)5)39(53-10)23-40(51)47-21-15-19-36(47)35(26-48)30(7)37(49)20-14-17-32-25-45-24-31-16-12-13-18-33(31)32/h13,16,18,21-22,26,28-31,35-37,40,42-43,49H,12,14-15,17,19-20,23-25,27H2,1-11H3;18-21,23,26,28-31,35-37,40,42-43,49H,12-17,22,24-25,27H2,1-11H3;13-14,17,19,25-26,28-31,35-37,40,42-43,49H,12,15-16,18,20-24,27H2,1-11H3;12,15,17,20-21,25,27-30,34-36,39,41-42,44,48H,11,13-14,16,18-19,22-24,26H2,1-10H3;2*17-20,22,25,27-30,34-36,39,41-42,44,48H,11-16,21,23-24,26H2,1-10H3;12-13,16,18,24-25,27-30,34-36,39,41-42,44,48H,11,14-15,17,19-23,26H2,1-10H3/t3*30-,31+,35-,36+,37-,40+,42-,43?;4*29-,30+,34-,35+,36-,39+,41-,42?/m0000000/s1.
What are the key properties of (2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?
(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 5201.35 g/mol, XLogP of 43.84, 154 rotatable bonds, 11 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-5-(dimethylamino)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-4-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-5-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-6-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide;(2S,5S)-N-[(3R,5S)-1-[(2S)-2-[(2R,3R)-1-hydroxy-7-isoquinolin-7-yl-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 157429449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).