(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione

C176H291N86O54P11 — CID 159187868

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CN(C)C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(=O)(N(C)C)N5C[C@@H](COP(=O)(N(C)C)N6C[C@@H](COP(=O)(N(C)C)N7C[C@@H](COP(=O)(N(C)C)N8C[C@@H](COP(C)(=O)N(C)C)O[C@@H](n9cc(C)c(=O)[nH]c9=O)C8)O[C@@H](n8cnc9c(=O)[nH]c(N)nc98)C7)O[C@@H](n7cnc8c(N)ncnc87)C6)O[C@@H](n6cnc7c(N)ncnc76)C5)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C4)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C3)O2)c(=O)[nH]c1=O.[H]/N=C(\N)CCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCC/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(C)=O)C(=O)NCC(=O)N1C[C@@H](COP(=O)(N(C)C)N2C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(C)(=O)N(C)C)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C4)O[C@@H](n4cc(C)c(=O)[nH]c4=O)C3)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C2)O[C@@H](n2ccc(N)nc2=O)C1
InChIInChI=1S/C90H157N43O26P4.C86H134N43O28P7/c1-51-36-131(89(146)120-74(51)136)69-43-127(40-56(157-69)48-154-162(150,124(8)9)128-41-57(158-70(44-128)132-37-52(2)75(137)121-90(132)147)49-155-163(151,125(10)11)129-39-55(46-152-160(12,148)122(4)5)159-71(45-129)133-50-110-72-73(133)118-87(104)119-82(72)144)161(149,123(6)7)153-47-54-38-126(42-68(156-54)130-34-29-66(95)117-88(130)145)67(135)35-109-76(138)58(21-13-15-27-64(91)92)112-79(141)61(24-18-31-106-84(98)99)115-78(140)60(22-14-16-28-65(93)94)113-80(142)63(26-20-33-108-86(102)103)116-81(143)62(25-19-32-107-85(100)101)114-77(139)59(111-53(3)134)23-17-30-105-83(96)97;1-49-19-123(85(135)107-77(49)130)58-28-116(17)21-51(151-58)36-145-160(139,111(7)8)120-25-55(155-62(32-120)127-46-98-67-74(127)101-82(89)104-79(67)132)41-150-164(143,115(15)16)122-27-57(157-64(34-122)129-48-100-69-76(129)103-84(91)106-81(69)134)40-149-162(141,113(11)12)119-23-53(153-61(31-119)126-45-97-66-71(88)93-43-95-73(66)126)37-147-161(140,112(9)10)118-24-54(154-60(30-118)125-44-96-65-70(87)92-42-94-72(65)125)38-148-163(142,114(13)14)121-26-56(156-63(33-121)128-47-99-68-75(128)102-83(90)105-80(68)133)39-146-159(138,110(5)6)117-22-52(35-144-158(18,137)109(3)4)152-59(29-117)124-20-50(2)78(131)108-86(124)136/h29,34,36-37,50,54-63,68-71H,13-28,30-33,35,38-49H2,1-12H3,(H3,91,92)(H3,93,94)(H,109,138)(H,111,134)(H,112,141)(H,113,142)(H,114,139)(H,115,140)(H,116,143)(H2,95,117,145)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108)(H,120,136,146)(H,121,137,147)(H3,104,118,119,144);19-20,42-48,51-64H,21-41H2,1-18H3,(H2,87,92,94)(H2,88,93,95)(H,107,130,135)(H,108,131,136)(H3,89,101,104,132)(H3,90,102,105,133)(H3,91,103,106,134)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,68+,69+,70+,71+,160?,161?,162?,163?;51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,158?,159?,160?,161?,162?,163?,164?/m00/s1
InChIKeyKNSHOTCSLCTDES-PHWVPENSSA-N
MW4816.53 g/mol
LogP-7.63
Rot. Bonds104

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 159187868) has the molecular formula C176H291N86O54P11 and a molecular weight of 4816.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID159187868
Molecular FormulaC176H291N86O54P11
Molecular Weight4816.53 g/mol
Exact Mass4813.98
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CN(C)C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(=O)(N(C)C)N5C[C@@H](COP(=O)(N(C)C)N6C[C@@H](COP(=O)(N(C)C)N7C[C@@H](COP(=O)(N(C)C)N8C[C@@H](COP(C)(=O)N(C)C)O[C@@H](n9cc(C)c(=O)[nH]c9=O)C8)O[C@@H](n8cnc9c(=O)[nH]c(N)nc98)C7)O[C@@H](n7cnc8c(N)ncnc87)C6)O[C@@H](n6cnc7c(N)ncnc76)C5)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C4)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C3)O2)c(=O)[nH]c1=O.[H]/N=C(\N)CCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCC/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(C)=O)C(=O)NCC(=O)N1C[C@@H](COP(=O)(N(C)C)N2C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(C)(=O)N(C)C)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C4)O[C@@H](n4cc(C)c(=O)[nH]c4=O)C3)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C2)O[C@@H](n2ccc(N)nc2=O)C1
InChIInChI=1S/C90H157N43O26P4.C86H134N43O28P7/c1-51-36-131(89(146)120-74(51)136)69-43-127(40-56(157-69)48-154-162(150,124(8)9)128-41-57(158-70(44-128)132-37-52(2)75(137)121-90(132)147)49-155-163(151,125(10)11)129-39-55(46-152-160(12,148)122(4)5)159-71(45-129)133-50-110-72-73(133)118-87(104)119-82(72)144)161(149,123(6)7)153-47-54-38-126(42-68(156-54)130-34-29-66(95)117-88(130)145)67(135)35-109-76(138)58(21-13-15-27-64(91)92)112-79(141)61(24-18-31-106-84(98)99)115-78(140)60(22-14-16-28-65(93)94)113-80(142)63(26-20-33-108-86(102)103)116-81(143)62(25-19-32-107-85(100)101)114-77(139)59(111-53(3)134)23-17-30-105-83(96)97;1-49-19-123(85(135)107-77(49)130)58-28-116(17)21-51(151-58)36-145-160(139,111(7)8)120-25-55(155-62(32-120)127-46-98-67-74(127)101-82(89)104-79(67)132)41-150-164(143,115(15)16)122-27-57(157-64(34-122)129-48-100-69-76(129)103-84(91)106-81(69)134)40-149-162(141,113(11)12)119-23-53(153-61(31-119)126-45-97-66-71(88)93-43-95-73(66)126)37-147-161(140,112(9)10)118-24-54(154-60(30-118)125-44-96-65-70(87)92-42-94-72(65)125)38-148-163(142,114(13)14)121-26-56(156-63(33-121)128-47-99-68-75(128)102-83(90)105-80(68)133)39-146-159(138,110(5)6)117-22-52(35-144-158(18,137)109(3)4)152-59(29-117)124-20-50(2)78(131)108-86(124)136/h29,34,36-37,50,54-63,68-71H,13-28,30-33,35,38-49H2,1-12H3,(H3,91,92)(H3,93,94)(H,109,138)(H,111,134)(H,112,141)(H,113,142)(H,114,139)(H,115,140)(H,116,143)(H2,95,117,145)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108)(H,120,136,146)(H,121,137,147)(H3,104,118,119,144);19-20,42-48,51-64H,21-41H2,1-18H3,(H2,87,92,94)(H2,88,93,95)(H,107,130,135)(H,108,131,136)(H3,89,101,104,132)(H3,90,102,105,133)(H3,91,103,106,134)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,68+,69+,70+,71+,160?,161?,162?,163?;51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,158?,159?,160?,161?,162?,163?,164?/m00/s1
InChIKeyKNSHOTCSLCTDES-PHWVPENSSA-N
XLogP-7.63
TPSA1808.17 Ų
H-Bond Donors38
H-Bond Acceptors94
Rotatable Bonds104
Heavy Atoms327
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004816.53
LogP ≤ 5-7.63
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1094

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[[2-[[2-[[2-acetamido-5-(ethanimidoylamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;methane
CID 163587589
2-acetamido-N-[1-[[1-[[1-[[1-[[1-[[2-[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-5-carbamimidamidopentanamide
CID 166027995
(2S)-2-acetamido-N-[2-[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2R,6S)-2-(4-amino-2-oxopyrimidin-1-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
CID 153430827
1-[(2R,6S)-6-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[[[(2R,6S)-2-(6-aminopurin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[(2S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 167357120
1-[6-[[[2-[[[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 137072289
2-acetamido-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6S)-2-[[dimethylamino-[(2S,6S)-2-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]-6-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
CID 155764207
2-acetamido-N-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
CID 153430828
N-[(4S)-4-amino-5-[[(4S)-4-amino-5-[[6-[[(4S)-4-amino-5-[[(4S)-4-amino-5-[[6-[[(4S)-4-amino-5-[[(4S)-4-amino-5-[[6-[[(4S)-4-amino-5-[[6-[[3-[4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(2S,6R)-4-[[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazin-1-yl]-3-oxopropyl]amino]-6-oxohexyl]amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentyl]amino]-5-oxopentyl]-6-[[(2S)-2,5-diaminopentanoyl]amino]hexanamide
CID 53318542
1-[(2R)-4-[[(6R)-4-[[(6R)-4-[[(6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(6R)-4-[[(6R)-4-[[(6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-ethylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 176645184
N-[9-[6-[[[2-[[[2-[[[(2-amino-2-oxoethyl)-methylamino]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-[[6-(6-aminopurin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 168835720
1-[4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-butan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[2-(6-aminopurin-9-yl)-6-[[dimethylamino(propan-2-yl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 155473156
1-[6-[[(2-aminoethylamino)-[2-[[[2-[[(2-aminoethylamino)-propan-2-ylphosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]-4-[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[4-[[6-(4-amino-2-oxopyrimidin-1-yl)-4-propan-2-ylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 137257462

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (CID 159187868) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CN(C)C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(=O)(N(C)C)N5C[C@@H](COP(=O)(N(C)C)N6C[C@@H](COP(=O)(N(C)C)N7C[C@@H](COP(=O)(N(C)C)N8C[C@@H](COP(C)(=O)N(C)C)O[C@@H](n9cc(C)c(=O)[nH]c9=O)C8)O[C@@H](n8cnc9c(=O)[nH]c(N)nc98)C7)O[C@@H](n7cnc8c(N)ncnc87)C6)O[C@@H](n6cnc7c(N)ncnc76)C5)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C4)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C3)O2)c(=O)[nH]c1=O.[H]/N=C(\N)CCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCC/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(C)=O)C(=O)NCC(=O)N1C[C@@H](COP(=O)(N(C)C)N2C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(C)(=O)N(C)C)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C4)O[C@@H](n4cc(C)c(=O)[nH]c4=O)C3)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C2)O[C@@H](n2ccc(N)nc2=O)C1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is KNSHOTCSLCTDES-PHWVPENSSA-N. The full InChI is InChI=1S/C90H157N43O26P4.C86H134N43O28P7/c1-51-36-131(89(146)120-74(51)136)69-43-127(40-56(157-69)48-154-162(150,124(8)9)128-41-57(158-70(44-128)132-37-52(2)75(137)121-90(132)147)49-155-163(151,125(10)11)129-39-55(46-152-160(12,148)122(4)5)159-71(45-129)133-50-110-72-73(133)118-87(104)119-82(72)144)161(149,123(6)7)153-47-54-38-126(42-68(156-54)130-34-29-66(95)117-88(130)145)67(135)35-109-76(138)58(21-13-15-27-64(91)92)112-79(141)61(24-18-31-106-84(98)99)115-78(140)60(22-14-16-28-65(93)94)113-80(142)63(26-20-33-108-86(102)103)116-81(143)62(25-19-32-107-85(100)101)114-77(139)59(111-53(3)134)23-17-30-105-83(96)97;1-49-19-123(85(135)107-77(49)130)58-28-116(17)21-51(151-58)36-145-160(139,111(7)8)120-25-55(155-62(32-120)127-46-98-67-74(127)101-82(89)104-79(67)132)41-150-164(143,115(15)16)122-27-57(157-64(34-122)129-48-100-69-76(129)103-84(91)106-81(69)134)40-149-162(141,113(11)12)119-23-53(153-61(31-119)126-45-97-66-71(88)93-43-95-73(66)126)37-147-161(140,112(9)10)118-24-54(154-60(30-118)125-44-96-65-70(87)92-42-94-72(65)125)38-148-163(142,114(13)14)121-26-56(156-63(33-121)128-47-99-68-75(128)102-83(90)105-80(68)133)39-146-159(138,110(5)6)117-22-52(35-144-158(18,137)109(3)4)152-59(29-117)124-20-50(2)78(131)108-86(124)136/h29,34,36-37,50,54-63,68-71H,13-28,30-33,35,38-49H2,1-12H3,(H3,91,92)(H3,93,94)(H,109,138)(H,111,134)(H,112,141)(H,113,142)(H,114,139)(H,115,140)(H,116,143)(H2,95,117,145)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108)(H,120,136,146)(H,121,137,147)(H3,104,118,119,144);19-20,42-48,51-64H,21-41H2,1-18H3,(H2,87,92,94)(H2,88,93,95)(H,107,130,135)(H,108,131,136)(H3,89,101,104,132)(H3,90,102,105,133)(H3,91,103,106,134)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,68+,69+,70+,71+,160?,161?,162?,163?;51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,158?,159?,160?,161?,162?,163?,164?/m00/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 4816.53 g/mol, XLogP of -7.63, 104 rotatable bonds, 38 hydrogen bond donors, and 94 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-7-iminoheptanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7-amino-N-[2-[(2S,6R)-2-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(4-amino-2-oxopyrimidin-1-yl)morpholin-4-yl]-2-oxoethyl]-7-iminoheptanamide;1-[(2R,6S)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[[(2S,6R)-2-[[[(2S,6R)-2-[[[(2R,6S)-2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino-[(2S,6R)-2-[[dimethylamino(methyl)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 159187868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).