(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-[methyl-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(1-acetylcyclopentyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(2-methyl-3-oxobutan-2-yl)carbamate;bis((2S)-2-ethyl-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,3-dimethylbutanamide);(2S)-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-4-oxo-5-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoylamino]-2-propan-2-ylhexanamide

C₂₈₅H₄₁₁N₂₇O₅₈S₃ — CID 158840559

About (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-[methyl-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(1-acetylcyclopentyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(2-methyl-3-oxobutan-2-yl)carbamate;bis((2S)-2-ethyl-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,3-dimethylbutanamide);(2S)-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-4-oxo-5-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoylamino]-2-propan-2-ylhexanamide

(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-[methyl-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(1-acetylcyclopentyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(2-methyl-3-oxobutan-2-yl)carbamate;bis((2S)-2-ethyl-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,3-dimethylbutanamide);(2S)-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-4-oxo-5-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoylamino]-2-propan-2-ylhexanamide (PubChem CID 158840559) has the molecular formula C₂₈₅H₄₁₁N₂₇O₅₈S₃ and a molecular weight of 5239.76 g/mol. Its IUPAC name is (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-[methyl-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(1-acetylcyclopentyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(2-methyl-3-oxobutan-2-yl)carbamate;bis((2S)-2-ethyl-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,3-dimethylbutanamide);(2S)-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-4-oxo-5-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoylamino]-2-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-[methyl-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(1-acetylcyclopentyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(2-methyl-3-oxobutan-2-yl)carbamate;bis((2S)-2-ethyl-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,3-dimethylbutanamide);(2S)-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-4-oxo-5-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoylamino]-2-propan-2-ylhexanamide
• PubChem CID: 158840559
• Molecular Formula: C₂₈₅H₄₁₁N₂₇O₅₈S₃
• Molecular Weight: 5239.76 g/mol
• Exact Mass: 5235.92
• IUPAC Name: (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-[methyl-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(1-acetylcyclopentyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(2-methyl-3-oxobutan-2-yl)carbamate;bis((2S)-2-ethyl-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,3-dimethylbutanamide);(2S)-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-4-oxo-5-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoylamino]-2-propan-2-ylhexanamide
• SMILES: CC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)COCC(=O)Cc2ccc(CCC(=O)N3CCC3=O)cc2)C(C)C)cc1.CC(=O)C1(NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)COCC(=O)Cc3ccc(CCC(=O)N4CCC4=O)cc3)C(C)C)cc2)CCCC1.CC[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)C(C)C.CC[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)C(C)C.CC[C@H](C)C([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](CC(=O)C(C)(C)NC(=O)CCOCCOCCC(=O)Cc1ccc(CCC(=O)N2CCC2=O)cc1)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)O)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C(=O)CCOCCOCCC(=O)Cc1ccc(CCC(=O)N2CCC2=O)cc1)C(C)C
• InChI: InChI=1S/C62H89N5O12S.C61H90N4O14.C44H58N6O11.C42H56N6O11.2C38H59N3O5S/c1-11-42(4)58(52(76-9)40-57(74)66-29-15-18-50(66)59(77-10)43(5)51(69)38-47(60-63-28-35-80-60)36-45-16-13-12-14-17-45)65(8)61(75)49(41(2)3)39-53(70)62(6,7)64-54(71)27-32-79-34-33-78-31-26-48(68)37-46-21-19-44(20-22-46)23-24-55(72)67-30-25-56(67)73;1-12-41(4)57(51(76-10)39-56(72)64-29-16-19-49(64)58(77-11)42(5)50(67)37-46(60(74)75)35-44-17-14-13-15-18-44)62(8)59(73)48(40(2)3)38-52(68)61(6,7)63(9)53(69)28-32-79-34-33-78-31-27-47(66)36-45-22-20-43(21-23-45)24-25-54(70)65-30-26-55(65)71;1-28(2)40(48-37(54)27-60-26-35(52)23-31-10-8-30(9-11-31)14-17-38(55)50-22-18-39(50)56)36(53)24-33(7-6-21-46-42(45)58)41(57)47-34-15-12-32(13-16-34)25-61-43(59)49-44(29(3)51)19-4-5-20-44;1-26(2)38(46-35(52)25-58-24-33(50)21-29-10-8-28(9-11-29)14-17-36(53)48-20-18-37(48)54)34(51)22-31(7-6-19-44-40(43)56)39(55)45-32-15-12-30(13-16-32)23-59-41(57)47-42(4,5)27(3)49;2*1-10-26(5)35(40(7)38(44)30(11-2)25(3)4)33(45-8)24-34(43)41-20-15-18-31(41)36(46-9)27(6)32(42)23-29(37-39-19-21-47-37)22-28-16-13-12-14-17-28/h12-14,16-17,19-22,28,35,41-43,47,49-50,52,58-59H,11,15,18,23-27,29-34,36-40H2,1-10H3,(H,64,71);13-15,17-18,20-23,40-42,46,48-49,51,57-58H,12,16,19,24-39H2,1-11H3,(H,74,75);8-13,15-16,28,33,40H,4-7,14,17-27H2,1-3H3,(H,47,57)(H,48,54)(H,49,59)(H3,45,46,58);8-13,15-16,26,31,38H,6-7,14,17-25H2,1-5H3,(H,45,55)(H,46,52)(H,47,57)(H3,43,44,56);2*12-14,16-17,19,21,25-27,29-31,33,35-36H,10-11,15,18,20,22-24H2,1-9H3/t42-,43-,47+,49-,50-,52+,58?,59+;41-,42-,46+,48-,49-,51+,57-,58+;33-,40+;31-,38+;2*26-,27-,29+,30-,31-,33+,35-,36+/m001100/s1
• InChIKey: IYEMDJLGGDVIMB-STUANPNHSA-N
• XLogP: 34.79
• TPSA: 1108.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 63
• Rotatable Bonds: 158
• Heavy Atoms: 373
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5239.76
LogP ≤ 5	34.79
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	63

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-[methyl-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(1-acetylcyclopentyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(2-methyl-3-oxobutan-2-yl)carbamate;bis((2S)-2-ethyl-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,3-dimethylbutanamide);(2S)-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-4-oxo-5-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoylamino]-2-propan-2-ylhexanamide?

The IUPAC name of (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-[methyl-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(1-acetylcyclopentyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(2-methyl-3-oxobutan-2-yl)carbamate;bis((2S)-2-ethyl-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,3-dimethylbutanamide);(2S)-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-4-oxo-5-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoylamino]-2-propan-2-ylhexanamide (CID 158840559) is (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-[methyl-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(1-acetylcyclopentyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(2-methyl-3-oxobutan-2-yl)carbamate;bis((2S)-2-ethyl-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,3-dimethylbutanamide);(2S)-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-4-oxo-5-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoylamino]-2-propan-2-ylhexanamide.

What is the SMILES notation for (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-[methyl-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(1-acetylcyclopentyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(2-methyl-3-oxobutan-2-yl)carbamate;bis((2S)-2-ethyl-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,3-dimethylbutanamide);(2S)-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-4-oxo-5-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoylamino]-2-propan-2-ylhexanamide?

The canonical SMILES for (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-[methyl-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(1-acetylcyclopentyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(2-methyl-3-oxobutan-2-yl)carbamate;bis((2S)-2-ethyl-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,3-dimethylbutanamide);(2S)-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-4-oxo-5-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoylamino]-2-propan-2-ylhexanamide is CC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)COCC(=O)Cc2ccc(CCC(=O)N3CCC3=O)cc2)C(C)C)cc1.CC(=O)C1(NC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)COCC(=O)Cc3ccc(CCC(=O)N4CCC4=O)cc3)C(C)C)cc2)CCCC1.CC[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)C(C)C.CC[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)C(C)C.CC[C@H](C)C([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](CC(=O)C(C)(C)NC(=O)CCOCCOCCC(=O)Cc1ccc(CCC(=O)N2CCC2=O)cc1)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)O)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C(=O)CCOCCOCCC(=O)Cc1ccc(CCC(=O)N2CCC2=O)cc1)C(C)C.

What is the InChIKey of (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-[methyl-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(1-acetylcyclopentyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(2-methyl-3-oxobutan-2-yl)carbamate;bis((2S)-2-ethyl-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,3-dimethylbutanamide);(2S)-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-4-oxo-5-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoylamino]-2-propan-2-ylhexanamide?

The InChIKey is IYEMDJLGGDVIMB-STUANPNHSA-N. The full InChI is InChI=1S/C62H89N5O12S.C61H90N4O14.C44H58N6O11.C42H56N6O11.2C38H59N3O5S/c1-11-42(4)58(52(76-9)40-57(74)66-29-15-18-50(66)59(77-10)43(5)51(69)38-47(60-63-28-35-80-60)36-45-16-13-12-14-17-45)65(8)61(75)49(41(2)3)39-53(70)62(6,7)64-54(71)27-32-79-34-33-78-31-26-48(68)37-46-21-19-44(20-22-46)23-24-55(72)67-30-25-56(67)73;1-12-41(4)57(51(76-10)39-56(72)64-29-16-19-49(64)58(77-11)42(5)50(67)37-46(60(74)75)35-44-17-14-13-15-18-44)62(8)59(73)48(40(2)3)38-52(68)61(6,7)63(9)53(69)28-32-79-34-33-78-31-27-47(66)36-45-22-20-43(21-23-45)24-25-54(70)65-30-26-55(65)71;1-28(2)40(48-37(54)27-60-26-35(52)23-31-10-8-30(9-11-31)14-17-38(55)50-22-18-39(50)56)36(53)24-33(7-6-21-46-42(45)58)41(57)47-34-15-12-32(13-16-34)25-61-43(59)49-44(29(3)51)19-4-5-20-44;1-26(2)38(46-35(52)25-58-24-33(50)21-29-10-8-28(9-11-29)14-17-36(53)48-20-18-37(48)54)34(51)22-31(7-6-19-44-40(43)56)39(55)45-32-15-12-30(13-16-32)23-59-41(57)47-42(4,5)27(3)49;2*1-10-26(5)35(40(7)38(44)30(11-2)25(3)4)33(45-8)24-34(43)41-20-15-18-31(41)36(46-9)27(6)32(42)23-29(37-39-19-21-47-37)22-28-16-13-12-14-17-28/h12-14,16-17,19-22,28,35,41-43,47,49-50,52,58-59H,11,15,18,23-27,29-34,36-40H2,1-10H3,(H,64,71);13-15,17-18,20-23,40-42,46,48-49,51,57-58H,12,16,19,24-39H2,1-11H3,(H,74,75);8-13,15-16,28,33,40H,4-7,14,17-27H2,1-3H3,(H,47,57)(H,48,54)(H,49,59)(H3,45,46,58);8-13,15-16,26,31,38H,6-7,14,17-25H2,1-5H3,(H,45,55)(H,46,52)(H,47,57)(H3,43,44,56);2*12-14,16-17,19,21,25-27,29-31,33,35-36H,10-11,15,18,20,22-24H2,1-9H3/t42-,43-,47+,49-,50-,52+,58?,59+;41-,42-,46+,48-,49-,51+,57-,58+;33-,40+;31-,38+;2*26-,27-,29+,30-,31-,33+,35-,36+/m001100/s1.

What are the key properties of (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-[methyl-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(1-acetylcyclopentyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(2-methyl-3-oxobutan-2-yl)carbamate;bis((2S)-2-ethyl-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,3-dimethylbutanamide);(2S)-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-4-oxo-5-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoylamino]-2-propan-2-ylhexanamide?

(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-[methyl-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(1-acetylcyclopentyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(2-methyl-3-oxobutan-2-yl)carbamate;bis((2S)-2-ethyl-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,3-dimethylbutanamide);(2S)-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-4-oxo-5-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoylamino]-2-propan-2-ylhexanamide has a molecular weight of 5239.76 g/mol, XLogP of 34.79, 158 rotatable bonds, 12 hydrogen bond donors, and 63 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-[methyl-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(1-acetylcyclopentyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetyl]amino]heptanoyl]amino]phenyl]methyl N-(2-methyl-3-oxobutan-2-yl)carbamate;bis((2S)-2-ethyl-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,3-dimethylbutanamide);(2S)-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-4-oxo-5-[3-[2-[3-oxo-4-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]butoxy]ethoxy]propanoylamino]-2-propan-2-ylhexanamide is sourced from PubChem (CID 158840559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158840559 — identifiers, structure, computed properties (public domain)

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