(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(tert-butylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5R)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate

C252H419N21O45 — CID 159792802

About (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(tert-butylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5R)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(tert-butylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5R)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate (PubChem CID 159792802) has the molecular formula C252H419N21O45 and a molecular weight of 4463.23 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(tert-butylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5R)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate.

Molecular Properties

• Compound Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(tert-butylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5R)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate
• PubChem CID: 159792802
• Molecular Formula: C252H419N21O45
• Molecular Weight: 4463.23 g/mol
• Exact Mass: 4460.11
• IUPAC Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(tert-butylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5R)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate
• 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)N(CC)CC)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC)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)NC(C)(C)C)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC)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)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@@](C)(N)C(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)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@@](C)(N)CC)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)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@](C)(N)C(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)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC)C(C)C
• InChI: InChI=1S/2C44H74N4O7.2C42H69N3O8.C41H67N3O8.C39H66N4O7/c1-15-29(4)39(47(12)42(53)33(28(2)3)26-37(50)44(9,10)45-11)36(54-13)27-38(51)48-23-19-22-34(48)40(55-14)30(5)35(49)25-32(41(52)46-43(6,7)8)24-31-20-17-16-18-21-31;1-14-30(6)40(46(11)43(53)34(29(4)5)27-38(50)44(8,9)45-10)37(54-12)28-39(51)48-24-20-23-35(48)41(55-13)31(7)36(49)26-33(42(52)47(15-2)16-3)25-32-21-18-17-19-22-32;2*1-13-28(6)38(44(9)40(49)32(26(2)3)24-36(47)42(8,43)27(4)5)35(51-10)25-37(48)45-21-17-20-33(45)39(52-11)29(7)34(46)23-31(41(50)53-12)22-30-18-15-14-16-19-30;1-12-27(5)37(43(8)39(48)31(26(3)4)24-35(46)41(7,42)13-2)34(50-9)25-36(47)44-21-17-20-32(44)38(51-10)28(6)33(45)23-30(40(49)52-11)22-29-18-15-14-16-19-29;1-13-25(4)34(42(10)38(48)29(24(2)3)22-32(44)39(7,8)40-9)31(49-11)23-33(45)43-21-17-20-30(43)36(50-12)26(5)37(47)41-27(6)35(46)28-18-15-14-16-19-28/h16-18,20-21,28-30,32-34,36,39-40,45H,15,19,22-27H2,1-14H3,(H,46,52);17-19,21-22,29-31,33-35,37,40-41,45H,14-16,20,23-28H2,1-13H3;2*14-16,18-19,26-29,31-33,35,38-39H,13,17,20-25,43H2,1-12H3;14-16,18-19,26-28,30-32,34,37-38H,12-13,17,20-25,42H2,1-11H3;14-16,18-19,24-27,29-31,34-36,40,46H,13,17,20-23H2,1-12H3,(H,41,47)/t29-,30-,32+,33-,34-,36+,39-,40+;30-,31-,33+,34-,35-,37+,40-,41+;28-,29-,31+,32-,33-,35+,38-,39+,42+;28-,29-,31+,32-,33-,35+,38-,39+,42-;27-,28-,30+,31-,32-,34+,37-,38+,41-;25-,26+,27+,29-,30-,31+,34-,35+,36+/m000000/s1
• InChIKey: NITYYAMZHINTBY-NVZKTSDRSA-N
• XLogP: 32.33
• TPSA: 834.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 51
• Rotatable Bonds: 132
• Heavy Atoms: 318
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4463.23
LogP ≤ 5	32.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	51

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(tert-butylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5R)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate?

The IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(tert-butylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5R)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate (CID 159792802) is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(tert-butylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5R)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate.

What is the SMILES notation for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(tert-butylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5R)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate?

The canonical SMILES for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(tert-butylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5R)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate 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)N(CC)CC)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC)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)NC(C)(C)C)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC)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)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@@](C)(N)C(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)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@@](C)(N)CC)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)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@](C)(N)C(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)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC)C(C)C.

What is the InChIKey of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(tert-butylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5R)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate?

The InChIKey is NITYYAMZHINTBY-NVZKTSDRSA-N. The full InChI is InChI=1S/2C44H74N4O7.2C42H69N3O8.C41H67N3O8.C39H66N4O7/c1-15-29(4)39(47(12)42(53)33(28(2)3)26-37(50)44(9,10)45-11)36(54-13)27-38(51)48-23-19-22-34(48)40(55-14)30(5)35(49)25-32(41(52)46-43(6,7)8)24-31-20-17-16-18-21-31;1-14-30(6)40(46(11)43(53)34(29(4)5)27-38(50)44(8,9)45-10)37(54-12)28-39(51)48-24-20-23-35(48)41(55-13)31(7)36(49)26-33(42(52)47(15-2)16-3)25-32-21-18-17-19-22-32;2*1-13-28(6)38(44(9)40(49)32(26(2)3)24-36(47)42(8,43)27(4)5)35(51-10)25-37(48)45-21-17-20-33(45)39(52-11)29(7)34(46)23-31(41(50)53-12)22-30-18-15-14-16-19-30;1-12-27(5)37(43(8)39(48)31(26(3)4)24-35(46)41(7,42)13-2)34(50-9)25-36(47)44-21-17-20-32(44)38(51-10)28(6)33(45)23-30(40(49)52-11)22-29-18-15-14-16-19-29;1-13-25(4)34(42(10)38(48)29(24(2)3)22-32(44)39(7,8)40-9)31(49-11)23-33(45)43-21-17-20-30(43)36(50-12)26(5)37(47)41-27(6)35(46)28-18-15-14-16-19-28/h16-18,20-21,28-30,32-34,36,39-40,45H,15,19,22-27H2,1-14H3,(H,46,52);17-19,21-22,29-31,33-35,37,40-41,45H,14-16,20,23-28H2,1-13H3;2*14-16,18-19,26-29,31-33,35,38-39H,13,17,20-25,43H2,1-12H3;14-16,18-19,26-28,30-32,34,37-38H,12-13,17,20-25,42H2,1-11H3;14-16,18-19,24-27,29-31,34-36,40,46H,13,17,20-23H2,1-12H3,(H,41,47)/t29-,30-,32+,33-,34-,36+,39-,40+;30-,31-,33+,34-,35-,37+,40-,41+;28-,29-,31+,32-,33-,35+,38-,39+,42+;28-,29-,31+,32-,33-,35+,38-,39+,42-;27-,28-,30+,31-,32-,34+,37-,38+,41-;25-,26+,27+,29-,30-,31+,34-,35+,36+/m000000/s1.

What are the key properties of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(tert-butylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5R)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate?

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(tert-butylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5R)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate has a molecular weight of 4463.23 g/mol, XLogP of 32.33, 132 rotatable bonds, 9 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(tert-butylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-(diethylamino)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5R)-5-amino-5,6-dimethyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate;methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-amino-5-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate is sourced from PubChem (CID 159792802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).