[(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C213H303Cl8N47O46+2 — CID 157207527

IUPAC[(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCCCC(CCC(=O)c1nc(Cl)c(C)nc1N)[N+](C)(C)CCCc1ccc(OCCOCCNC(=O)C(O)C(O)C(=O)CCCOCCOc2ccc(CCC[N+](C)(C)[C@@H](CCC)CNC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.[H]/N=C(/CCCCCc1ccc(OCCOCCNC(=O)C(O)C(O)C(=O)CCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N.[H]/N=C(/CCCCCc1ccc(OCCOCCOCCCC(=O)C(O)C(O)C(=O)NCCOCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N.[H]/N=C(/CCCCCc1ccc(OCCOCCOCCOCCNC(=O)C(O)C(O)C(=O)CCCOCCOCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N
InChIInChI=1S/C57H85Cl2N11O10.C56H80Cl2N12O14.C52H72Cl2N12O12.C48H64Cl2N12O10/c1-8-13-41(22-27-45(71)47-53(60)65-38(3)51(58)66-47)69(4,5)29-10-15-39-18-25-44(26-19-39)80-36-34-78-32-28-63-57(76)50(74)49(73)46(72)17-12-31-77-33-35-79-43-23-20-40(21-24-43)16-11-30-70(6,7)42(14-9-2)37-64-56(75)48-54(61)68-55(62)52(59)67-48;1-37-49(57)67-45(51(60)66-37)44(72)36-40(59)10-4-2-3-8-38-12-16-41(17-13-38)83-34-33-82-31-29-80-27-25-78-23-21-64-55(76)48(74)47(73)43(71)11-7-22-77-24-26-79-28-30-81-32-35-84-42-18-14-39(15-19-42)9-5-6-20-65-56(63)70-54(75)46-52(61)69-53(62)50(58)68-46;1-33-45(53)63-41(47(56)62-33)40(68)32-36(55)10-4-2-3-8-34-12-16-37(17-13-34)77-30-28-75-26-24-73-22-7-11-39(67)43(69)44(70)51(72)60-21-23-74-25-27-76-29-31-78-38-18-14-35(15-19-38)9-5-6-20-61-52(59)66-50(71)42-48(57)65-49(58)46(54)64-42;1-29-41(49)59-37(43(52)58-29)36(64)28-32(51)10-4-2-3-8-30-12-16-34(17-13-30)72-27-25-70-23-21-56-47(68)40(66)39(65)35(63)11-7-22-69-24-26-71-33-18-14-31(15-19-33)9-5-6-20-57-48(55)62-46(67)38-44(53)61-45(54)42(50)60-38/h18-21,23-26,41-42,49-50,73-74H,8-17,22,27-37H2,1-7H3,(H6-2,60,61,62,63,64,65,68,71,75,76);12-19,47-48,59,73-74H,2-11,20-36H2,1H3,(H2,60,66)(H,64,76)(H4,61,62,69)(H3,63,65,70,75);12-19,43-44,55,69-70H,2-11,20-32H2,1H3,(H2,56,62)(H,60,72)(H4,57,58,65)(H3,59,61,66,71);12-19,39-40,51,65-66H,2-11,20-28H2,1H3,(H2,52,58)(H,56,68)(H4,53,54,61)(H3,55,57,62,67)/p+2/b;59-40-;55-36-;51-32-/t41?,42-,49?,50?;;;/m0.../s1
InChIKeyARNFXHCZMDIIFJ-OJHYDNFHSA-P
MW4541.67 g/mol
LogP17.16
Rot. Bonds156

About [(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

[(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 157207527) has the molecular formula C213H303Cl8N47O46+2 and a molecular weight of 4541.67 g/mol. Its IUPAC name is [(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name[(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID157207527
Molecular FormulaC213H303Cl8N47O46+2
Molecular Weight4541.67 g/mol
Exact Mass4535.03
IUPAC Name[(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCCCC(CCC(=O)c1nc(Cl)c(C)nc1N)[N+](C)(C)CCCc1ccc(OCCOCCNC(=O)C(O)C(O)C(=O)CCCOCCOc2ccc(CCC[N+](C)(C)[C@@H](CCC)CNC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.[H]/N=C(/CCCCCc1ccc(OCCOCCNC(=O)C(O)C(O)C(=O)CCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N.[H]/N=C(/CCCCCc1ccc(OCCOCCOCCCC(=O)C(O)C(O)C(=O)NCCOCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N.[H]/N=C(/CCCCCc1ccc(OCCOCCOCCOCCNC(=O)C(O)C(O)C(=O)CCCOCCOCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N
InChIInChI=1S/C57H85Cl2N11O10.C56H80Cl2N12O14.C52H72Cl2N12O12.C48H64Cl2N12O10/c1-8-13-41(22-27-45(71)47-53(60)65-38(3)51(58)66-47)69(4,5)29-10-15-39-18-25-44(26-19-39)80-36-34-78-32-28-63-57(76)50(74)49(73)46(72)17-12-31-77-33-35-79-43-23-20-40(21-24-43)16-11-30-70(6,7)42(14-9-2)37-64-56(75)48-54(61)68-55(62)52(59)67-48;1-37-49(57)67-45(51(60)66-37)44(72)36-40(59)10-4-2-3-8-38-12-16-41(17-13-38)83-34-33-82-31-29-80-27-25-78-23-21-64-55(76)48(74)47(73)43(71)11-7-22-77-24-26-79-28-30-81-32-35-84-42-18-14-39(15-19-42)9-5-6-20-65-56(63)70-54(75)46-52(61)69-53(62)50(58)68-46;1-33-45(53)63-41(47(56)62-33)40(68)32-36(55)10-4-2-3-8-34-12-16-37(17-13-34)77-30-28-75-26-24-73-22-7-11-39(67)43(69)44(70)51(72)60-21-23-74-25-27-76-29-31-78-38-18-14-35(15-19-38)9-5-6-20-61-52(59)66-50(71)42-48(57)65-49(58)46(54)64-42;1-29-41(49)59-37(43(52)58-29)36(64)28-32(51)10-4-2-3-8-30-12-16-34(17-13-30)72-27-25-70-23-21-56-47(68)40(66)39(65)35(63)11-7-22-69-24-26-71-33-18-14-31(15-19-33)9-5-6-20-57-48(55)62-46(67)38-44(53)61-45(54)42(50)60-38/h18-21,23-26,41-42,49-50,73-74H,8-17,22,27-37H2,1-7H3,(H6-2,60,61,62,63,64,65,68,71,75,76);12-19,47-48,59,73-74H,2-11,20-36H2,1H3,(H2,60,66)(H,64,76)(H4,61,62,69)(H3,63,65,70,75);12-19,43-44,55,69-70H,2-11,20-32H2,1H3,(H2,56,62)(H,60,72)(H4,57,58,65)(H3,59,61,66,71);12-19,39-40,51,65-66H,2-11,20-28H2,1H3,(H2,52,58)(H,56,68)(H4,53,54,61)(H3,55,57,62,67)/p+2/b;59-40-;55-36-;51-32-/t41?,42-,49?,50?;;;/m0.../s1
InChIKeyARNFXHCZMDIIFJ-OJHYDNFHSA-P
XLogP17.16
TPSA1439.43 Ų
H-Bond Donors34
H-Bond Acceptors80
Rotatable Bonds156
Heavy Atoms314
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004541.67
LogP ≤ 517.16
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1080

Analyze [(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of [(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 157207527) is [(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for [(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for [(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CCCC(CCC(=O)c1nc(Cl)c(C)nc1N)[N+](C)(C)CCCc1ccc(OCCOCCNC(=O)C(O)C(O)C(=O)CCCOCCOc2ccc(CCC[N+](C)(C)[C@@H](CCC)CNC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.[H]/N=C(/CCCCCc1ccc(OCCOCCNC(=O)C(O)C(O)C(=O)CCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N.[H]/N=C(/CCCCCc1ccc(OCCOCCOCCCC(=O)C(O)C(O)C(=O)NCCOCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N.[H]/N=C(/CCCCCc1ccc(OCCOCCOCCOCCNC(=O)C(O)C(O)C(=O)CCCOCCOCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)CC(=O)c1nc(Cl)c(C)nc1N.
What is the InChIKey of [(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is ARNFXHCZMDIIFJ-OJHYDNFHSA-P. The full InChI is InChI=1S/C57H85Cl2N11O10.C56H80Cl2N12O14.C52H72Cl2N12O12.C48H64Cl2N12O10/c1-8-13-41(22-27-45(71)47-53(60)65-38(3)51(58)66-47)69(4,5)29-10-15-39-18-25-44(26-19-39)80-36-34-78-32-28-63-57(76)50(74)49(73)46(72)17-12-31-77-33-35-79-43-23-20-40(21-24-43)16-11-30-70(6,7)42(14-9-2)37-64-56(75)48-54(61)68-55(62)52(59)67-48;1-37-49(57)67-45(51(60)66-37)44(72)36-40(59)10-4-2-3-8-38-12-16-41(17-13-38)83-34-33-82-31-29-80-27-25-78-23-21-64-55(76)48(74)47(73)43(71)11-7-22-77-24-26-79-28-30-81-32-35-84-42-18-14-39(15-19-42)9-5-6-20-65-56(63)70-54(75)46-52(61)69-53(62)50(58)68-46;1-33-45(53)63-41(47(56)62-33)40(68)32-36(55)10-4-2-3-8-34-12-16-37(17-13-34)77-30-28-75-26-24-73-22-7-11-39(67)43(69)44(70)51(72)60-21-23-74-25-27-76-29-31-78-38-18-14-35(15-19-38)9-5-6-20-61-52(59)66-50(71)42-48(57)65-49(58)46(54)64-42;1-29-41(49)59-37(43(52)58-29)36(64)28-32(51)10-4-2-3-8-30-12-16-34(17-13-30)72-27-25-70-23-21-56-47(68)40(66)39(65)35(63)11-7-22-69-24-26-71-33-18-14-31(15-19-33)9-5-6-20-57-48(55)62-46(67)38-44(53)61-45(54)42(50)60-38/h18-21,23-26,41-42,49-50,73-74H,8-17,22,27-37H2,1-7H3,(H6-2,60,61,62,63,64,65,68,71,75,76);12-19,47-48,59,73-74H,2-11,20-36H2,1H3,(H2,60,66)(H,64,76)(H4,61,62,69)(H3,63,65,70,75);12-19,43-44,55,69-70H,2-11,20-32H2,1H3,(H2,56,62)(H,60,72)(H4,57,58,65)(H3,59,61,66,71);12-19,39-40,51,65-66H,2-11,20-28H2,1H3,(H2,52,58)(H,56,68)(H4,53,54,61)(H3,55,57,62,67)/p+2/b;59-40-;55-36-;51-32-/t41?,42-,49?,50?;;;/m0.../s1.
What are the key properties of [(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
[(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 4541.67 g/mol, XLogP of 17.16, 156 rotatable bonds, 34 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-1-oxoheptan-4-yl]-[3-[4-[2-[2-[[7-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]-2,3-dihydroxy-4-oxoheptanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[7-[2-[2-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-[2-[7-[2-[2-[4-[8-(3-amino-6-chloro-5-methylpyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethylamino]-5,6-dihydroxy-4,7-dioxoheptoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 157207527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).