(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide

C297H490N38O50S — CID 159867208

IUPAC(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide
SMILESCCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@H](C)O)OC)N(C)C(=O)[C@@H](Cc1ncccn1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@H](CO)Cc1cccc(N)c1)OC)N(C)C(=O)[C@@H](Cc1ncccn1)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)NCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)OC)N(C)C(=O)[C@@H](N=C(N(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)NCCOC)OC)N(C)C(=O)[C@@H](N=C(N(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)NCCOCCOC)OC)N(C)C(=O)[C@@H](N=C(N(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)NS(=O)(=O)CCCCC(=O)COC)OC)N(C)C(=O)[C@@H](N=C(N(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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](Cc1ncccn1)C(C)C
InChIInChI=1S/C53H85N7O8.C46H78N6O10S.C44H76N6O8.C42H72N6O7.C39H61N5O5.C39H60N4O6.C34H58N4O6/c1-13-36(4)48(59(10)51(64)47(35(2)3)56-52(57(6)7)58(8)9)45(66-11)33-46(62)60-30-21-27-43(60)49(67-12)37(5)44(61)32-39(31-38-23-17-16-18-24-38)50(63)54-28-22-29-55-53(65)68-34-42-40-25-19-14-15-20-26-41(40)42;1-14-32(4)42(51(10)45(57)41(31(2)3)47-46(49(6)7)50(8)9)39(61-12)29-40(55)52-25-20-24-37(52)43(62-13)33(5)38(54)28-35(27-34-21-16-15-17-22-34)44(56)48-63(58,59)26-19-18-23-36(53)30-60-11;1-14-31(4)40(49(10)43(54)39(30(2)3)46-44(47(6)7)48(8)9)37(56-12)29-38(52)50-23-18-21-35(50)41(57-13)32(5)36(51)28-34(27-33-19-16-15-17-20-33)42(53)45-22-24-58-26-25-55-11;1-14-29(4)38(47(10)41(52)37(28(2)3)44-42(45(6)7)46(8)9)35(54-12)27-36(50)48-23-18-21-33(48)39(55-13)30(5)34(49)26-32(40(51)43-22-24-53-11)25-31-19-16-15-17-20-31;1-9-26(4)38(43(7)39(48)32(25(2)3)22-36-41-16-12-17-42-36)35(49-8)23-37(47)44-18-11-15-33(44)27(5)28(6)34(46)21-30(24-45)19-29-13-10-14-31(40)20-29;1-10-26(4)36(42(7)39(47)30(25(2)3)23-34-40-19-15-20-41-34)33(48-8)24-35(45)43-21-14-18-31(43)38(49-9)28(6)32(44)22-27(5)37(46)29-16-12-11-13-17-29;1-11-22(4)32(37(8)34(42)26(21(2)3)19-30-35-15-13-16-36-30)29(43-9)20-31(41)38-17-12-14-27(38)33(44-10)24(6)28(40)18-23(5)25(7)39/h16-18,23-24,35-37,39-43,45,47-49H,13,19-22,25-34H2,1-12H3,(H,54,63)(H,55,65);15-17,21-22,31-33,35,37,39,41-43H,14,18-20,23-30H2,1-13H3,(H,48,56);15-17,19-20,30-32,34-35,37,39-41H,14,18,21-29H2,1-13H3,(H,45,53);15-17,19-20,28-30,32-33,35,37-39H,14,18,21-27H2,1-13H3,(H,43,51);10,12-14,16-17,20,25-28,30,32-33,35,38,45H,9,11,15,18-19,21-24,40H2,1-8H3;11-13,15-17,19-20,25-28,30-31,33,36-38,46H,10,14,18,21-24H2,1-9H3;13,15-16,21-27,29,32-33,39H,11-12,14,17-20H2,1-10H3/t36-,37-,39+,40-,41+,42?,43-,45+,47-,48-,49+;32-,33-,35+,37-,39+,41-,42-,43+;31-,32-,34+,35-,37+,39-,40-,41+;29-,30-,32+,33-,35+,37-,38-,39+;26-,27+,28+,30+,32-,33-,35+,38-;26-,27-,28-,30-,31-,33+,36-,37+,38+;22?,23-,24-,25-,26-,27-,29+,32-,33+/m0000000/s1
InChIKeyNRWOJFBWKIQVHV-SONHZDDYSA-N
MW5425.47 g/mol
LogP32.91
Rot. Bonds155

About (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide (PubChem CID 159867208) has the molecular formula C297H490N38O50S and a molecular weight of 5425.47 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide
PubChem CID159867208
Molecular FormulaC297H490N38O50S
Molecular Weight5425.47 g/mol
Exact Mass5421.67
IUPAC Name(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide
SMILESCCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@H](C)O)OC)N(C)C(=O)[C@@H](Cc1ncccn1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@H](CO)Cc1cccc(N)c1)OC)N(C)C(=O)[C@@H](Cc1ncccn1)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)NCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)OC)N(C)C(=O)[C@@H](N=C(N(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)NCCOC)OC)N(C)C(=O)[C@@H](N=C(N(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)NCCOCCOC)OC)N(C)C(=O)[C@@H](N=C(N(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)NS(=O)(=O)CCCCC(=O)COC)OC)N(C)C(=O)[C@@H](N=C(N(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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](Cc1ncccn1)C(C)C
InChIInChI=1S/C53H85N7O8.C46H78N6O10S.C44H76N6O8.C42H72N6O7.C39H61N5O5.C39H60N4O6.C34H58N4O6/c1-13-36(4)48(59(10)51(64)47(35(2)3)56-52(57(6)7)58(8)9)45(66-11)33-46(62)60-30-21-27-43(60)49(67-12)37(5)44(61)32-39(31-38-23-17-16-18-24-38)50(63)54-28-22-29-55-53(65)68-34-42-40-25-19-14-15-20-26-41(40)42;1-14-32(4)42(51(10)45(57)41(31(2)3)47-46(49(6)7)50(8)9)39(61-12)29-40(55)52-25-20-24-37(52)43(62-13)33(5)38(54)28-35(27-34-21-16-15-17-22-34)44(56)48-63(58,59)26-19-18-23-36(53)30-60-11;1-14-31(4)40(49(10)43(54)39(30(2)3)46-44(47(6)7)48(8)9)37(56-12)29-38(52)50-23-18-21-35(50)41(57-13)32(5)36(51)28-34(27-33-19-16-15-17-20-33)42(53)45-22-24-58-26-25-55-11;1-14-29(4)38(47(10)41(52)37(28(2)3)44-42(45(6)7)46(8)9)35(54-12)27-36(50)48-23-18-21-33(48)39(55-13)30(5)34(49)26-32(40(51)43-22-24-53-11)25-31-19-16-15-17-20-31;1-9-26(4)38(43(7)39(48)32(25(2)3)22-36-41-16-12-17-42-36)35(49-8)23-37(47)44-18-11-15-33(44)27(5)28(6)34(46)21-30(24-45)19-29-13-10-14-31(40)20-29;1-10-26(4)36(42(7)39(47)30(25(2)3)23-34-40-19-15-20-41-34)33(48-8)24-35(45)43-21-14-18-31(43)38(49-9)28(6)32(44)22-27(5)37(46)29-16-12-11-13-17-29;1-11-22(4)32(37(8)34(42)26(21(2)3)19-30-35-15-13-16-36-30)29(43-9)20-31(41)38-17-12-14-27(38)33(44-10)24(6)28(40)18-23(5)25(7)39/h16-18,23-24,35-37,39-43,45,47-49H,13,19-22,25-34H2,1-12H3,(H,54,63)(H,55,65);15-17,21-22,31-33,35,37,39,41-43H,14,18-20,23-30H2,1-13H3,(H,48,56);15-17,19-20,30-32,34-35,37,39-41H,14,18,21-29H2,1-13H3,(H,45,53);15-17,19-20,28-30,32-33,35,37-39H,14,18,21-27H2,1-13H3,(H,43,51);10,12-14,16-17,20,25-28,30,32-33,35,38,45H,9,11,15,18-19,21-24,40H2,1-8H3;11-13,15-17,19-20,25-28,30-31,33,36-38,46H,10,14,18,21-24H2,1-9H3;13,15-16,21-27,29,32-33,39H,11-12,14,17-20H2,1-10H3/t36-,37-,39+,40-,41+,42?,43-,45+,47-,48-,49+;32-,33-,35+,37-,39+,41-,42-,43+;31-,32-,34+,35-,37+,39-,40-,41+;29-,30-,32+,33-,35+,37-,38-,39+;26-,27+,28+,30+,32-,33-,35+,38-;26-,27-,28-,30-,31-,33+,36-,37+,38+;22?,23-,24-,25-,26-,27-,29+,32-,33+/m0000000/s1
InChIKeyNRWOJFBWKIQVHV-SONHZDDYSA-N
XLogP32.91
TPSA1006.09 Ų
H-Bond Donors9
H-Bond Acceptors61
Rotatable Bonds155
Heavy Atoms386
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005425.47
LogP ≤ 532.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1061

Analyze (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide?
The IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide (CID 159867208) is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide.
What is the SMILES notation for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide?
The canonical SMILES for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide is CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@H](C)O)OC)N(C)C(=O)[C@@H](Cc1ncccn1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@H](CO)Cc1cccc(N)c1)OC)N(C)C(=O)[C@@H](Cc1ncccn1)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)NCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)OC)N(C)C(=O)[C@@H](N=C(N(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)NCCOC)OC)N(C)C(=O)[C@@H](N=C(N(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)NCCOCCOC)OC)N(C)C(=O)[C@@H](N=C(N(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)NS(=O)(=O)CCCCC(=O)COC)OC)N(C)C(=O)[C@@H](N=C(N(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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](Cc1ncccn1)C(C)C.
What is the InChIKey of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide?
The InChIKey is NRWOJFBWKIQVHV-SONHZDDYSA-N. The full InChI is InChI=1S/C53H85N7O8.C46H78N6O10S.C44H76N6O8.C42H72N6O7.C39H61N5O5.C39H60N4O6.C34H58N4O6/c1-13-36(4)48(59(10)51(64)47(35(2)3)56-52(57(6)7)58(8)9)45(66-11)33-46(62)60-30-21-27-43(60)49(67-12)37(5)44(61)32-39(31-38-23-17-16-18-24-38)50(63)54-28-22-29-55-53(65)68-34-42-40-25-19-14-15-20-26-41(40)42;1-14-32(4)42(51(10)45(57)41(31(2)3)47-46(49(6)7)50(8)9)39(61-12)29-40(55)52-25-20-24-37(52)43(62-13)33(5)38(54)28-35(27-34-21-16-15-17-22-34)44(56)48-63(58,59)26-19-18-23-36(53)30-60-11;1-14-31(4)40(49(10)43(54)39(30(2)3)46-44(47(6)7)48(8)9)37(56-12)29-38(52)50-23-18-21-35(50)41(57-13)32(5)36(51)28-34(27-33-19-16-15-17-20-33)42(53)45-22-24-58-26-25-55-11;1-14-29(4)38(47(10)41(52)37(28(2)3)44-42(45(6)7)46(8)9)35(54-12)27-36(50)48-23-18-21-33(48)39(55-13)30(5)34(49)26-32(40(51)43-22-24-53-11)25-31-19-16-15-17-20-31;1-9-26(4)38(43(7)39(48)32(25(2)3)22-36-41-16-12-17-42-36)35(49-8)23-37(47)44-18-11-15-33(44)27(5)28(6)34(46)21-30(24-45)19-29-13-10-14-31(40)20-29;1-10-26(4)36(42(7)39(47)30(25(2)3)23-34-40-19-15-20-41-34)33(48-8)24-35(45)43-21-14-18-31(43)38(49-9)28(6)32(44)22-27(5)37(46)29-16-12-11-13-17-29;1-11-22(4)32(37(8)34(42)26(21(2)3)19-30-35-15-13-16-36-30)29(43-9)20-31(41)38-17-12-14-27(38)33(44-10)24(6)28(40)18-23(5)25(7)39/h16-18,23-24,35-37,39-43,45,47-49H,13,19-22,25-34H2,1-12H3,(H,54,63)(H,55,65);15-17,21-22,31-33,35,37,39,41-43H,14,18-20,23-30H2,1-13H3,(H,48,56);15-17,19-20,30-32,34-35,37,39-41H,14,18,21-29H2,1-13H3,(H,45,53);15-17,19-20,28-30,32-33,35,37-39H,14,18,21-27H2,1-13H3,(H,43,51);10,12-14,16-17,20,25-28,30,32-33,35,38,45H,9,11,15,18-19,21-24,40H2,1-8H3;11-13,15-17,19-20,25-28,30-31,33,36-38,46H,10,14,18,21-24H2,1-9H3;13,15-16,21-27,29,32-33,39H,11-12,14,17-20H2,1-10H3/t36-,37-,39+,40-,41+,42?,43-,45+,47-,48-,49+;32-,33-,35+,37-,39+,41-,42-,43+;31-,32-,34+,35-,37+,39-,40-,41+;29-,30-,32+,33-,35+,37-,38-,39+;26-,27+,28+,30+,32-,33-,35+,38-;26-,27-,28-,30-,31-,33+,36-,37+,38+;22?,23-,24-,25-,26-,27-,29+,32-,33+/m0000000/s1.
What are the key properties of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide?
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide has a molecular weight of 5425.47 g/mol, XLogP of 32.91, 155 rotatable bonds, 9 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-[(3-aminophenyl)methyl]-7-hydroxy-3-methyl-4-oxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(2-methoxyethyl)-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]propyl]carbamate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide is sourced from PubChem (CID 159867208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).