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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;sulfane

C226H416Cl4N66O26S16 — CID 158759356

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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;sulfane
SMILESCCN(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.CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(C)nc2N)cc1.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.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/C57H80ClN13O6.C53H94ClN19O6.C51H90ClN15O6.C46H95N13O6.C19H25ClN6O2.16H2S/c1-40-52(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;1-2-59(33-17-31-57-45(64)37(51)21-5-3-7-25-41(60)35(49)19-11-15-29-55-43(62)39(53)23-9-13-27-47)34-18-32-58-46(65)38(52)22-6-4-8-26-42(61)36(50)20-12-16-30-56-44(63)40(54)24-10-14-28-48;1-3-28-14-9-7-13(8-10-14)6-4-5-11-23-19(22)26-18(27)15-17(21)24-12(2)16(20)25-15;;;;;;;;;;;;;;;;/h2-3,6-9,19-22,27-30,47-48,59-60H,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);35-40H,2-34,47-54H2,1H3,(H,55,62)(H,56,63)(H,57,64)(H,58,65);7-10H,3-6,11H2,1-2H3,(H2,21,24)(H3,22,23,26,27);16*1H2/b59-44-,60-45-;;;;;;;;;;;;;;;;;;;;/t47-,48-;2*39-,40-,41-,42-;35-,36-,37-,38-,39-,40-;;;;;;;;;;;;;;;;;/m0000................./s1
InChIKeyIOLTVVRWLKTKLL-OOSVIUTBSA-N
MW5129.13 g/mol
LogP14.77
Rot. Bonds177

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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;sulfane (PubChem CID 158759356) has the molecular formula C226H416Cl4N66O26S16 and a molecular weight of 5129.13 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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;sulfane
PubChem CID158759356
Molecular FormulaC226H416Cl4N66O26S16
Molecular Weight5129.13 g/mol
Exact Mass5122.75
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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;sulfane
SMILESCCN(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.CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(C)nc2N)cc1.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.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/C57H80ClN13O6.C53H94ClN19O6.C51H90ClN15O6.C46H95N13O6.C19H25ClN6O2.16H2S/c1-40-52(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;1-2-59(33-17-31-57-45(64)37(51)21-5-3-7-25-41(60)35(49)19-11-15-29-55-43(62)39(53)23-9-13-27-47)34-18-32-58-46(65)38(52)22-6-4-8-26-42(61)36(50)20-12-16-30-56-44(63)40(54)24-10-14-28-48;1-3-28-14-9-7-13(8-10-14)6-4-5-11-23-19(22)26-18(27)15-17(21)24-12(2)16(20)25-15;;;;;;;;;;;;;;;;/h2-3,6-9,19-22,27-30,47-48,59-60H,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);35-40H,2-34,47-54H2,1H3,(H,55,62)(H,56,63)(H,57,64)(H,58,65);7-10H,3-6,11H2,1-2H3,(H2,21,24)(H3,22,23,26,27);16*1H2/b59-44-,60-45-;;;;;;;;;;;;;;;;;;;;/t47-,48-;2*39-,40-,41-,42-;35-,36-,37-,38-,39-,40-;;;;;;;;;;;;;;;;;/m0000................./s1
InChIKeyIOLTVVRWLKTKLL-OOSVIUTBSA-N
XLogP14.77
TPSA1651.46 Ų
H-Bond Donors48
H-Bond Acceptors70
Rotatable Bonds177
Heavy Atoms338
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005129.13
LogP ≤ 514.77
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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;sulfane with MolForge

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

Launch Full Analysis

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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;sulfane (CID 158759356) 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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;sulfane is CCN(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.CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(C)nc2N)cc1.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.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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;sulfane?
The InChIKey is IOLTVVRWLKTKLL-OOSVIUTBSA-N. The full InChI is InChI=1S/C57H80ClN13O6.C53H94ClN19O6.C51H90ClN15O6.C46H95N13O6.C19H25ClN6O2.16H2S/c1-40-52(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;1-2-59(33-17-31-57-45(64)37(51)21-5-3-7-25-41(60)35(49)19-11-15-29-55-43(62)39(53)23-9-13-27-47)34-18-32-58-46(65)38(52)22-6-4-8-26-42(61)36(50)20-12-16-30-56-44(63)40(54)24-10-14-28-48;1-3-28-14-9-7-13(8-10-14)6-4-5-11-23-19(22)26-18(27)15-17(21)24-12(2)16(20)25-15;;;;;;;;;;;;;;;;/h2-3,6-9,19-22,27-30,47-48,59-60H,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);35-40H,2-34,47-54H2,1H3,(H,55,62)(H,56,63)(H,57,64)(H,58,65);7-10H,3-6,11H2,1-2H3,(H2,21,24)(H3,22,23,26,27);16*1H2/b59-44-,60-45-;;;;;;;;;;;;;;;;;;;;/t47-,48-;2*39-,40-,41-,42-;35-,36-,37-,38-,39-,40-;;;;;;;;;;;;;;;;;/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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;sulfane has a molecular weight of 5129.13 g/mol, XLogP of 14.77, 177 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-(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;3-amino-6-chloro-N-[N'-[4-(4-ethoxyphenyl)butyl]carbamimidoyl]-5-methylpyrazine-2-carboxamide;(2S,9S)-2,9-diamino-N-[3-[3-[[(2S,9S)-2,9-diamino-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanoyl]amino]propyl-ethylamino]propyl]-13-[[(2S)-2,6-diaminohexanoyl]amino]-8-oxotridecanamide;sulfane is sourced from PubChem (CID 158759356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).