(2S)-2-(aminomethyl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxohexanamide;(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxohexanamide

C245H403N25O42S3 — CID 160523981

About (2S)-2-(aminomethyl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxohexanamide;(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxohexanamide

(2S)-2-(aminomethyl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxohexanamide;(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxohexanamide (PubChem CID 160523981) has the molecular formula C245H403N25O42S3 and a molecular weight of 4467.25 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxohexanamide;(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxohexanamide.

Molecular Properties

• Compound Name: (2S)-2-(aminomethyl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxohexanamide;(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxohexanamide
• PubChem CID: 160523981
• Molecular Formula: C245H403N25O42S3
• Molecular Weight: 4467.25 g/mol
• Exact Mass: 4463.93
• IUPAC Name: (2S)-2-(aminomethyl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxohexanamide;(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxohexanamide
• SMILES: 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)O)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)C(C)(C)N.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)O)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)C(C)CN.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)c1nccs1)OC)N(C)C(=O)[C@H](CN)CC(=O)C(C)(C)NC.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)c1nccs1)OC)N(C)C(=O)[C@H](CSC)CC(=O)C(C)(C)NC.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](CC(=O)C(C)(C)N(C)C)C(C)(C)N.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](CC(=O)C(C)(C)N(C)C)C(C)CN
• InChI: InChI=1S/2C41H68N4O8.2C41H70N4O7.C41H64N4O6S2.C40H63N5O6S/c1-13-26(2)36(44(10)38(49)30(40(4,5)42)24-34(47)41(6,7)43(8)9)33(52-11)25-35(48)45-21-17-20-31(45)37(53-12)27(3)32(46)23-29(39(50)51)22-28-18-15-14-16-19-28;1-12-26(2)37(44(9)39(49)31(27(3)25-42)23-35(47)41(5,6)43(7)8)34(52-10)24-36(48)45-20-16-19-32(45)38(53-11)28(4)33(46)22-30(40(50)51)21-29-17-14-13-15-18-29;1-14-26(2)36(44(11)39(50)30(40(5,6)42)24-34(47)41(7,8)43(9)10)33(51-12)25-35(48)45-22-18-21-31(45)38(52-13)28(4)32(46)23-27(3)37(49)29-19-16-15-17-20-29;1-13-26(2)37(44(10)40(50)31(28(4)25-42)23-35(47)41(6,7)43(8)9)34(51-11)24-36(48)45-21-17-20-32(45)39(52-12)29(5)33(46)22-27(3)38(49)30-18-15-14-16-19-30;1-11-27(2)37(44(7)40(49)31(26-52-10)24-35(47)41(4,5)42-6)34(50-8)25-36(48)45-20-15-18-32(45)38(51-9)28(3)33(46)23-30(39-43-19-21-53-39)22-29-16-13-12-14-17-29;1-10-26(2)36(44(7)39(49)30(25-41)23-34(47)40(4,5)42-6)33(50-8)24-35(48)45-19-14-17-31(45)37(51-9)27(3)32(46)22-29(38-43-18-20-52-38)21-28-15-12-11-13-16-28/h14-16,18-19,26-27,29-31,33,36-37H,13,17,20-25,42H2,1-12H3,(H,50,51);13-15,17-18,26-28,30-32,34,37-38H,12,16,19-25,42H2,1-11H3,(H,50,51);15-17,19-20,26-28,30-31,33,36-38,49H,14,18,21-25,42H2,1-13H3;14-16,18-19,26-29,31-32,34,37-39,49H,13,17,20-25,42H2,1-12H3;12-14,16-17,19,21,27-28,30-32,34,37-38,42H,11,15,18,20,22-26H2,1-10H3;11-13,15-16,18,20,26-27,29-31,33,36-37,42H,10,14,17,19,21-25,41H2,1-9H3/t26-,27-,29+,30+,31-,33+,36-,37+;26-,27?,28-,30+,31-,32-,34+,37-,38+;26-,27-,28-,30+,31-,33+,36-,37+,38+;26-,27-,28?,29-,31-,32-,34+,37-,38+,39+;27-,28-,30+,31-,32-,34+,37-,38+;26-,27-,29+,30-,31-,33+,36-,37+/m000000/s1
• InChIKey: QUQOXQJADCVSAP-LOKFKIGMSA-N
• XLogP: 29.58
• TPSA: 867.28 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 56
• Rotatable Bonds: 133
• Heavy Atoms: 315
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4467.25
LogP ≤ 5	29.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	56

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxohexanamide;(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxohexanamide?

The IUPAC name of (2S)-2-(aminomethyl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxohexanamide;(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxohexanamide (CID 160523981) is (2S)-2-(aminomethyl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxohexanamide;(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxohexanamide.

What is the SMILES notation for (2S)-2-(aminomethyl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxohexanamide;(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxohexanamide?

The canonical SMILES for (2S)-2-(aminomethyl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxohexanamide;(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxohexanamide is 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)O)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)C(C)(C)N.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)O)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)C(C)CN.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)c1nccs1)OC)N(C)C(=O)[C@H](CN)CC(=O)C(C)(C)NC.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)c1nccs1)OC)N(C)C(=O)[C@H](CSC)CC(=O)C(C)(C)NC.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](CC(=O)C(C)(C)N(C)C)C(C)(C)N.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](CC(=O)C(C)(C)N(C)C)C(C)CN.

What is the InChIKey of (2S)-2-(aminomethyl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxohexanamide;(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxohexanamide?

The InChIKey is QUQOXQJADCVSAP-LOKFKIGMSA-N. The full InChI is InChI=1S/2C41H68N4O8.2C41H70N4O7.C41H64N4O6S2.C40H63N5O6S/c1-13-26(2)36(44(10)38(49)30(40(4,5)42)24-34(47)41(6,7)43(8)9)33(52-11)25-35(48)45-21-17-20-31(45)37(53-12)27(3)32(46)23-29(39(50)51)22-28-18-15-14-16-19-28;1-12-26(2)37(44(9)39(49)31(27(3)25-42)23-35(47)41(5,6)43(7)8)34(52-10)24-36(48)45-20-16-19-32(45)38(53-11)28(4)33(46)22-30(40(50)51)21-29-17-14-13-15-18-29;1-14-26(2)36(44(11)39(50)30(40(5,6)42)24-34(47)41(7,8)43(9)10)33(51-12)25-35(48)45-22-18-21-31(45)38(52-13)28(4)32(46)23-27(3)37(49)29-19-16-15-17-20-29;1-13-26(2)37(44(10)40(50)31(28(4)25-42)23-35(47)41(6,7)43(8)9)34(51-11)24-36(48)45-21-17-20-32(45)39(52-12)29(5)33(46)22-27(3)38(49)30-18-15-14-16-19-30;1-11-27(2)37(44(7)40(49)31(26-52-10)24-35(47)41(4,5)42-6)34(50-8)25-36(48)45-20-15-18-32(45)38(51-9)28(3)33(46)23-30(39-43-19-21-53-39)22-29-16-13-12-14-17-29;1-10-26(2)36(44(7)39(49)30(25-41)23-34(47)40(4,5)42-6)33(50-8)24-35(48)45-19-14-17-31(45)37(51-9)27(3)32(46)22-29(38-43-18-20-52-38)21-28-15-12-11-13-16-28/h14-16,18-19,26-27,29-31,33,36-37H,13,17,20-25,42H2,1-12H3,(H,50,51);13-15,17-18,26-28,30-32,34,37-38H,12,16,19-25,42H2,1-11H3,(H,50,51);15-17,19-20,26-28,30-31,33,36-38,49H,14,18,21-25,42H2,1-13H3;14-16,18-19,26-29,31-32,34,37-39,49H,13,17,20-25,42H2,1-12H3;12-14,16-17,19,21,27-28,30-32,34,37-38,42H,11,15,18,20,22-26H2,1-10H3;11-13,15-16,18,20,26-27,29-31,33,36-37,42H,10,14,17,19,21-25,41H2,1-9H3/t26-,27-,29+,30+,31-,33+,36-,37+;26-,27?,28-,30+,31-,32-,34+,37-,38+;26-,27-,28-,30+,31-,33+,36-,37+,38+;26-,27-,28?,29-,31-,32-,34+,37-,38+,39+;27-,28-,30+,31-,32-,34+,37-,38+;26-,27-,29+,30-,31-,33+,36-,37+/m000000/s1.

What are the key properties of (2S)-2-(aminomethyl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxohexanamide;(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxohexanamide?

(2S)-2-(aminomethyl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxohexanamide;(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxohexanamide has a molecular weight of 4467.25 g/mol, XLogP of 29.58, 133 rotatable bonds, 11 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(aminomethyl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxohexanamide;(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-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,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-aminopropan-2-yl)-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-2-(methylsulfanylmethyl)-4-oxohexanamide is sourced from PubChem (CID 160523981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).