6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methylsulfanylmethane

C316H400N44O84S10 — CID 157471918

About 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methylsulfanylmethane

6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methylsulfanylmethane (PubChem CID 157471918) has the molecular formula C316H400N44O84S10 and a molecular weight of 6479.57 g/mol. Its IUPAC name is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methylsulfanylmethane.

Molecular Properties

• Compound Name: 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methylsulfanylmethane
• PubChem CID: 157471918
• Molecular Formula: C316H400N44O84S10
• Molecular Weight: 6479.57 g/mol
• Exact Mass: 6474.56
• IUPAC Name: 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methylsulfanylmethane
• SMILES: COCCN(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(OC)ccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2)C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CN2C(=O)[C@@H](N3C(=O)CC(SC)C3=O)C[C@H]2COCCS(=O)(=O)O)C(C)C)cc1CC[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.COCCN(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(OC)ccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2)C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CN2C(=O)[C@@H](NC(=O)CCC(=O)O)C[C@H]2COCCS(=O)(=O)O)C(C)C)cc1CC[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.CSC.CSC.CSC1CC(=O)N(CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)CCCOC34CC5(C)CC(C)(CC(Cn6ncc(-c7ccc(N8CCn9cnc(C(=O)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=O)O)c6C)(C5)C3)C4)c(CC[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)C(C)C)C1=O.Cc1c(-c2ccc(N3CCn4cnc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCCC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CCC(=O)O)C(C)C)cc1CC[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)(C3)C2
• InChI: InChI=1S/C86H108N10O24S3.C85H108N10O25S2.C71H86N12O17S2.C70H86N12O18S.2C2H6S/c1-47(2)58(33-54(97)36-94-53(39-117-28-29-123(112,113)114)32-62(77(94)105)96-69(99)34-67(121-9)78(96)106)76(104)88-48(3)63(98)31-50-14-15-52(51(30-50)16-19-65-71(100)72(101)73(102)74(120-65)80(109)110)38-118-82(111)92(24-26-115-7)25-27-119-86-43-83(5)40-84(6,44-86)42-85(41-83,45-86)46-95-49(4)59(35-87-95)56-18-21-68(90-70(56)79(107)108)93-23-22-55-60(37-93)57(17-20-64(55)116-8)75(103)91-81-89-61-12-10-11-13-66(61)122-81;1-47(2)58(34-54(96)36-94-53(39-117-29-30-122(112,113)114)33-62(77(94)106)88-68(98)21-22-69(99)100)76(105)87-48(3)63(97)32-50-13-14-52(51(31-50)15-18-65-71(101)72(102)73(103)74(120-65)79(109)110)38-118-81(111)92(25-27-115-7)26-28-119-85-43-82(5)40-83(6,44-85)42-84(41-82,45-85)46-95-49(4)59(35-86-95)56-17-20-67(90-70(56)78(107)108)93-24-23-55-60(37-93)57(16-19-64(55)116-8)75(104)91-80-89-61-11-9-10-12-66(61)121-80;1-37(2)54(78-51(84)27-82-52(85)24-49(101-7)64(82)93)62(91)74-38(3)61(90)75-42-16-14-41(40(23-42)15-18-47-57(87)58(88)59(89)60(100-47)66(96)97)28-98-53(86)13-10-22-99-71-32-68(5)29-69(6,33-71)31-70(30-68,34-71)35-83-39(4)44(25-73-83)43-17-19-50(77-55(43)65(94)95)80-20-21-81-36-72-56(46(81)26-80)63(92)79-67-76-45-11-8-9-12-48(45)102-67;1-37(2)54(78-51(84)26-71-50(83)19-20-52(85)86)62(92)74-38(3)61(91)75-42-15-13-41(40(24-42)14-17-47-57(88)58(89)59(90)60(100-47)65(96)97)28-98-53(87)12-9-23-99-70-32-67(5)29-68(6,33-70)31-69(30-67,34-70)35-82-39(4)44(25-73-82)43-16-18-49(77-55(43)64(94)95)80-21-22-81-36-72-56(46(81)27-80)63(93)79-66-76-45-10-7-8-11-48(45)101-66;2*1-3-2/h10-15,17-18,20-21,30,35,47-48,53,58,62,65,67,71-74,100-102H,16,19,22-29,31-34,36-46H2,1-9H3,(H,88,104)(H,107,108)(H,109,110)(H,89,91,103)(H,112,113,114);9-14,16-17,19-20,31,35,47-48,53,58,62,65,71-74,101-103H,15,18,21-30,32-34,36-46H2,1-8H3,(H,87,105)(H,88,98)(H,99,100)(H,107,108)(H,109,110)(H,89,91,104)(H,112,113,114);8-9,11-12,14,16-17,19,23,25,36-38,47,49,54,57-60,87-89H,10,13,15,18,20-22,24,26-35H2,1-7H3,(H,74,91)(H,75,90)(H,78,84)(H,94,95)(H,96,97)(H,76,79,92);7-8,10-11,13,15-16,18,24-25,36-38,47,54,57-60,88-90H,9,12,14,17,19-23,26-35H2,1-6H3,(H,71,83)(H,74,92)(H,75,91)(H,78,84)(H,85,86)(H,94,95)(H,96,97)(H,76,79,93);2*1-2H3/t48-,53-,58-,62-,65-,67?,71-,72+,73-,74-,83?,84?,85?,86?;48-,53-,58-,62-,65-,71-,72+,73-,74-,82?,83?,84?,85?;38-,47-,49?,54-,57-,58+,59-,60-,68?,69?,70?,71?;38-,47-,54-,57-,58+,59-,60-,67?,68?,69?,70?;;/m0000../s1
• InChIKey: BVDDINFPFYNRTE-MXNBZSCJSA-N
• XLogP: 25.97
• TPSA: 1779.46 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 104
• Rotatable Bonds: 134
• Heavy Atoms: 454
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	6479.57
LogP ≤ 5	25.97
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	104

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methylsulfanylmethane?

The IUPAC name of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methylsulfanylmethane (CID 157471918) is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methylsulfanylmethane.

What is the SMILES notation for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methylsulfanylmethane?

The canonical SMILES for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methylsulfanylmethane is COCCN(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(OC)ccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2)C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CN2C(=O)[C@@H](N3C(=O)CC(SC)C3=O)C[C@H]2COCCS(=O)(=O)O)C(C)C)cc1CC[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.COCCN(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(OC)ccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2)C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CN2C(=O)[C@@H](NC(=O)CCC(=O)O)C[C@H]2COCCS(=O)(=O)O)C(C)C)cc1CC[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.CSC.CSC.CSC1CC(=O)N(CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)CCCOC34CC5(C)CC(C)(CC(Cn6ncc(-c7ccc(N8CCn9cnc(C(=O)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=O)O)c6C)(C5)C3)C4)c(CC[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)C(C)C)C1=O.Cc1c(-c2ccc(N3CCn4cnc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCCC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CCC(=O)O)C(C)C)cc1CC[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)(C3)C2.

What is the InChIKey of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methylsulfanylmethane?

The InChIKey is BVDDINFPFYNRTE-MXNBZSCJSA-N. The full InChI is InChI=1S/C86H108N10O24S3.C85H108N10O25S2.C71H86N12O17S2.C70H86N12O18S.2C2H6S/c1-47(2)58(33-54(97)36-94-53(39-117-28-29-123(112,113)114)32-62(77(94)105)96-69(99)34-67(121-9)78(96)106)76(104)88-48(3)63(98)31-50-14-15-52(51(30-50)16-19-65-71(100)72(101)73(102)74(120-65)80(109)110)38-118-82(111)92(24-26-115-7)25-27-119-86-43-83(5)40-84(6,44-86)42-85(41-83,45-86)46-95-49(4)59(35-87-95)56-18-21-68(90-70(56)79(107)108)93-23-22-55-60(37-93)57(17-20-64(55)116-8)75(103)91-81-89-61-12-10-11-13-66(61)122-81;1-47(2)58(34-54(96)36-94-53(39-117-29-30-122(112,113)114)33-62(77(94)106)88-68(98)21-22-69(99)100)76(105)87-48(3)63(97)32-50-13-14-52(51(31-50)15-18-65-71(101)72(102)73(103)74(120-65)79(109)110)38-118-81(111)92(25-27-115-7)26-28-119-85-43-82(5)40-83(6,44-85)42-84(41-82,45-85)46-95-49(4)59(35-86-95)56-17-20-67(90-70(56)78(107)108)93-24-23-55-60(37-93)57(16-19-64(55)116-8)75(104)91-80-89-61-11-9-10-12-66(61)121-80;1-37(2)54(78-51(84)27-82-52(85)24-49(101-7)64(82)93)62(91)74-38(3)61(90)75-42-16-14-41(40(23-42)15-18-47-57(87)58(88)59(89)60(100-47)66(96)97)28-98-53(86)13-10-22-99-71-32-68(5)29-69(6,33-71)31-70(30-68,34-71)35-83-39(4)44(25-73-83)43-17-19-50(77-55(43)65(94)95)80-20-21-81-36-72-56(46(81)26-80)63(92)79-67-76-45-11-8-9-12-48(45)102-67;1-37(2)54(78-51(84)26-71-50(83)19-20-52(85)86)62(92)74-38(3)61(91)75-42-15-13-41(40(24-42)14-17-47-57(88)58(89)59(90)60(100-47)65(96)97)28-98-53(87)12-9-23-99-70-32-67(5)29-68(6,33-70)31-69(30-67,34-70)35-82-39(4)44(25-73-82)43-16-18-49(77-55(43)64(94)95)80-21-22-81-36-72-56(46(81)27-80)63(93)79-66-76-45-10-7-8-11-48(45)101-66;2*1-3-2/h10-15,17-18,20-21,30,35,47-48,53,58,62,65,67,71-74,100-102H,16,19,22-29,31-34,36-46H2,1-9H3,(H,88,104)(H,107,108)(H,109,110)(H,89,91,103)(H,112,113,114);9-14,16-17,19-20,31,35,47-48,53,58,62,65,71-74,101-103H,15,18,21-30,32-34,36-46H2,1-8H3,(H,87,105)(H,88,98)(H,99,100)(H,107,108)(H,109,110)(H,89,91,104)(H,112,113,114);8-9,11-12,14,16-17,19,23,25,36-38,47,49,54,57-60,87-89H,10,13,15,18,20-22,24,26-35H2,1-7H3,(H,74,91)(H,75,90)(H,78,84)(H,94,95)(H,96,97)(H,76,79,92);7-8,10-11,13,15-16,18,24-25,36-38,47,54,57-60,88-90H,9,12,14,17,19-23,26-35H2,1-6H3,(H,71,83)(H,74,92)(H,75,91)(H,78,84)(H,85,86)(H,94,95)(H,96,97)(H,76,79,93);2*1-2H3/t48-,53-,58-,62-,65-,67?,71-,72+,73-,74-,83?,84?,85?,86?;48-,53-,58-,62-,65-,71-,72+,73-,74-,82?,83?,84?,85?;38-,47-,49?,54-,57-,58+,59-,60-,68?,69?,70?,71?;38-,47-,54-,57-,58+,59-,60-,67?,68?,69?,70?;;/m0000../s1.

What are the key properties of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methylsulfanylmethane?

6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methylsulfanylmethane has a molecular weight of 6479.57 g/mol, XLogP of 25.97, 134 rotatable bonds, 38 hydrogen bond donors, and 104 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[4-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[4-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-carboxypropanoylamino)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[(3S)-3-[[(2S)-5-[(3S,5S)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methylsulfanylmethane is sourced from PubChem (CID 157471918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).