3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane

C224H410Cl4N66O26S16 — CID 158836138

IUPAC3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCN(CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN)cc2)nc1Cl.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCN(CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN=C(N)N)CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN=C(N)N)cc2)nc1Cl.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCN(CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCN)cc2)nc1Cl.S.S.S.S.S.S.S.S.S.S.S.S.S.S.S.S.[H]/N=C(/CCCCC[C@H](N)C(=O)NCCCN(CCCNC(=O)[C@@H](N)CCCCC/C(CC(=O)c1ccccc1)=N/[H])CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(C)nc2N)cc1)CC(=O)c1ccccc1
InChIInChI=1S/C63H114ClN19O8.C57H80ClN13O6.C53H94ClN19O6.C51H90ClN15O6.16H2S/c1-44-56(64)81-55(57(73)80-44)62(90)82-63(74)79-37-15-10-20-45-29-31-46(32-30-45)91-43-42-83(40-18-38-77-60(88)49(69)23-4-2-6-27-53(84)47(67)21-11-16-35-75-58(86)51(71)25-8-13-33-65)41-19-39-78-61(89)50(70)24-5-3-7-28-54(85)48(68)22-12-17-36-76-59(87)52(72)26-9-14-34-66;1-40-52(58)69-51(53(63)68-40)56(76)70-57(64)67-31-15-14-18-41-27-29-46(30-28-41)77-37-36-71(34-16-32-65-54(74)47(61)25-12-4-10-23-44(59)38-49(72)42-19-6-2-7-20-42)35-17-33-66-55(75)48(62)26-13-5-11-24-45(60)39-50(73)43-21-8-3-9-22-43;1-36-46(54)71-45(47(59)70-36)50(78)72-53(64)69-29-11-8-16-37-23-25-38(26-24-37)79-35-34-73(32-14-30-65-48(76)41(57)19-4-2-6-21-43(74)39(55)17-9-12-27-67-51(60)61)33-15-31-66-49(77)42(58)20-5-3-7-22-44(75)40(56)18-10-13-28-68-52(62)63;1-36-46(52)65-45(47(59)64-36)50(72)66-51(60)63-29-13-10-16-37-23-25-38(26-24-37)73-35-34-67(32-14-30-61-48(70)41(57)19-4-2-6-21-43(68)39(55)17-8-11-27-53)33-15-31-62-49(71)42(58)20-5-3-7-22-44(69)40(56)18-9-12-28-54;;;;;;;;;;;;;;;;/h29-32,47-52H,2-28,33-43,65-72H2,1H3,(H2,73,80)(H,75,86)(H,76,87)(H,77,88)(H,78,89)(H3,74,79,82,90);2-3,6-9,19-22,27-30,47-48,59-60H,4-5,10-18,23-26,31-39,61-62H2,1H3,(H2,63,68)(H,65,74)(H,66,75)(H3,64,67,70,76);23-26,39-42H,2-22,27-35,55-58H2,1H3,(H2,59,70)(H,65,76)(H,66,77)(H4,60,61,67)(H4,62,63,68)(H3,64,69,72,78);23-26,39-42H,2-22,27-35,53-58H2,1H3,(H2,59,64)(H,61,70)(H,62,71)(H3,60,63,66,72);16*1H2/b;59-44-,60-45-;;;;;;;;;;;;;;;;;;/t47-,48-,49-,50-,51-,52-;47-,48-;2*39-,40-,41-,42-;;;;;;;;;;;;;;;;/m0000................/s1
InChIKeyIXQVTZYQAOLGFI-NBWUEUKCSA-N
MW5099.06 g/mol
LogP13.75
Rot. Bonds178

About 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane

3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane (PubChem CID 158836138) has the molecular formula C224H410Cl4N66O26S16 and a molecular weight of 5099.06 g/mol. Its IUPAC name is 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane.

Molecular Properties

Compound Name3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane
PubChem CID158836138
Molecular FormulaC224H410Cl4N66O26S16
Molecular Weight5099.06 g/mol
Exact Mass5092.71
IUPAC Name3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCN(CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN)cc2)nc1Cl.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCN(CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN=C(N)N)CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN=C(N)N)cc2)nc1Cl.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCN(CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCN)cc2)nc1Cl.S.S.S.S.S.S.S.S.S.S.S.S.S.S.S.S.[H]/N=C(/CCCCC[C@H](N)C(=O)NCCCN(CCCNC(=O)[C@@H](N)CCCCC/C(CC(=O)c1ccccc1)=N/[H])CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(C)nc2N)cc1)CC(=O)c1ccccc1
InChIInChI=1S/C63H114ClN19O8.C57H80ClN13O6.C53H94ClN19O6.C51H90ClN15O6.16H2S/c1-44-56(64)81-55(57(73)80-44)62(90)82-63(74)79-37-15-10-20-45-29-31-46(32-30-45)91-43-42-83(40-18-38-77-60(88)49(69)23-4-2-6-27-53(84)47(67)21-11-16-35-75-58(86)51(71)25-8-13-33-65)41-19-39-78-61(89)50(70)24-5-3-7-28-54(85)48(68)22-12-17-36-76-59(87)52(72)26-9-14-34-66;1-40-52(58)69-51(53(63)68-40)56(76)70-57(64)67-31-15-14-18-41-27-29-46(30-28-41)77-37-36-71(34-16-32-65-54(74)47(61)25-12-4-10-23-44(59)38-49(72)42-19-6-2-7-20-42)35-17-33-66-55(75)48(62)26-13-5-11-24-45(60)39-50(73)43-21-8-3-9-22-43;1-36-46(54)71-45(47(59)70-36)50(78)72-53(64)69-29-11-8-16-37-23-25-38(26-24-37)79-35-34-73(32-14-30-65-48(76)41(57)19-4-2-6-21-43(74)39(55)17-9-12-27-67-51(60)61)33-15-31-66-49(77)42(58)20-5-3-7-22-44(75)40(56)18-10-13-28-68-52(62)63;1-36-46(52)65-45(47(59)64-36)50(72)66-51(60)63-29-13-10-16-37-23-25-38(26-24-37)73-35-34-67(32-14-30-61-48(70)41(57)19-4-2-6-21-43(68)39(55)17-8-11-27-53)33-15-31-62-49(71)42(58)20-5-3-7-22-44(69)40(56)18-9-12-28-54;;;;;;;;;;;;;;;;/h29-32,47-52H,2-28,33-43,65-72H2,1H3,(H2,73,80)(H,75,86)(H,76,87)(H,77,88)(H,78,89)(H3,74,79,82,90);2-3,6-9,19-22,27-30,47-48,59-60H,4-5,10-18,23-26,31-39,61-62H2,1H3,(H2,63,68)(H,65,74)(H,66,75)(H3,64,67,70,76);23-26,39-42H,2-22,27-35,55-58H2,1H3,(H2,59,70)(H,65,76)(H,66,77)(H4,60,61,67)(H4,62,63,68)(H3,64,69,72,78);23-26,39-42H,2-22,27-35,53-58H2,1H3,(H2,59,64)(H,61,70)(H,62,71)(H3,60,63,66,72);16*1H2/b;59-44-,60-45-;;;;;;;;;;;;;;;;;;/t47-,48-,49-,50-,51-,52-;47-,48-;2*39-,40-,41-,42-;;;;;;;;;;;;;;;;/m0000................/s1
InChIKeyIXQVTZYQAOLGFI-NBWUEUKCSA-N
XLogP13.75
TPSA1651.46 Ų
H-Bond Donors48
H-Bond Acceptors70
Rotatable Bonds178
Heavy Atoms336
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005099.06
LogP ≤ 513.75
H-Bond Donors ≤ 548
H-Bond Acceptors ≤ 1070

Analyze 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
CID 158759360
3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 121478526
N,N'-bis[2-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethyl]butanediamide
CID 121478474
3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 118148732
tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate
CID 134214240
3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 140668790
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 142276310
3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[3-[2,3,4,5,6-pentahydroxyhexyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 118148733
methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate
CID 11598404
3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride
CID 87372585
3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 10175639
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[hexyl-[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 71502877

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane?
The IUPAC name of 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane (CID 158836138) is 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane.
What is the SMILES notation for 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane?
The canonical SMILES for 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane is Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCN(CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN)cc2)nc1Cl.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCN(CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN=C(N)N)CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN=C(N)N)cc2)nc1Cl.Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCN(CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCN)cc2)nc1Cl.S.S.S.S.S.S.S.S.S.S.S.S.S.S.S.S.[H]/N=C(/CCCCC[C@H](N)C(=O)NCCCN(CCCNC(=O)[C@@H](N)CCCCC/C(CC(=O)c1ccccc1)=N/[H])CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(C)nc2N)cc1)CC(=O)c1ccccc1.
What is the InChIKey of 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane?
The InChIKey is IXQVTZYQAOLGFI-NBWUEUKCSA-N. The full InChI is InChI=1S/C63H114ClN19O8.C57H80ClN13O6.C53H94ClN19O6.C51H90ClN15O6.16H2S/c1-44-56(64)81-55(57(73)80-44)62(90)82-63(74)79-37-15-10-20-45-29-31-46(32-30-45)91-43-42-83(40-18-38-77-60(88)49(69)23-4-2-6-27-53(84)47(67)21-11-16-35-75-58(86)51(71)25-8-13-33-65)41-19-39-78-61(89)50(70)24-5-3-7-28-54(85)48(68)22-12-17-36-76-59(87)52(72)26-9-14-34-66;1-40-52(58)69-51(53(63)68-40)56(76)70-57(64)67-31-15-14-18-41-27-29-46(30-28-41)77-37-36-71(34-16-32-65-54(74)47(61)25-12-4-10-23-44(59)38-49(72)42-19-6-2-7-20-42)35-17-33-66-55(75)48(62)26-13-5-11-24-45(60)39-50(73)43-21-8-3-9-22-43;1-36-46(54)71-45(47(59)70-36)50(78)72-53(64)69-29-11-8-16-37-23-25-38(26-24-37)79-35-34-73(32-14-30-65-48(76)41(57)19-4-2-6-21-43(74)39(55)17-9-12-27-67-51(60)61)33-15-31-66-49(77)42(58)20-5-3-7-22-44(75)40(56)18-10-13-28-68-52(62)63;1-36-46(52)65-45(47(59)64-36)50(72)66-51(60)63-29-13-10-16-37-23-25-38(26-24-37)73-35-34-67(32-14-30-61-48(70)41(57)19-4-2-6-21-43(68)39(55)17-8-11-27-53)33-15-31-62-49(71)42(58)20-5-3-7-22-44(69)40(56)18-9-12-28-54;;;;;;;;;;;;;;;;/h29-32,47-52H,2-28,33-43,65-72H2,1H3,(H2,73,80)(H,75,86)(H,76,87)(H,77,88)(H,78,89)(H3,74,79,82,90);2-3,6-9,19-22,27-30,47-48,59-60H,4-5,10-18,23-26,31-39,61-62H2,1H3,(H2,63,68)(H,65,74)(H,66,75)(H3,64,67,70,76);23-26,39-42H,2-22,27-35,55-58H2,1H3,(H2,59,70)(H,65,76)(H,66,77)(H4,60,61,67)(H4,62,63,68)(H3,64,69,72,78);23-26,39-42H,2-22,27-35,53-58H2,1H3,(H2,59,64)(H,61,70)(H,62,71)(H3,60,63,66,72);16*1H2/b;59-44-,60-45-;;;;;;;;;;;;;;;;;;/t47-,48-,49-,50-,51-,52-;47-,48-;2*39-,40-,41-,42-;;;;;;;;;;;;;;;;/m0000................/s1.
What are the key properties of 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane?
3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane has a molecular weight of 5099.06 g/mol, XLogP of 13.75, 178 rotatable bonds, 48 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane is sourced from PubChem (CID 158836138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).