(2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride

C131H183Cl11N60O22S — CID 157098693

IUPAC(2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride
SMILESCS(=O)(=O)O.Cl.Cl.Cl.Cl.N/C(=N\CCCCc1ccc(O)cc1)NC(=O)c1nc(Cl)c(N)nc1N.N/C(=N\CCCCc1ccc(OCC(O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N.N/C(=N\CCCCc1ccc(OC[C@H](N)C(=O)O)cc1)NC(=O)c1nc(Cl)c(N)nc1N.NC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NC(N)=NCCNC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NC(N)=NCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NCCNC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C20H28ClN11O2.C19H27ClN10O2.C19H26ClN9O2.C19H25ClN8O4.C19H26ClN7O4.C18H23ClN8O3.C16H20ClN7O2.CH4O3S.4ClH/c21-14-16(23)31-15(22)13(30-14)18(34)32-20(26)29-8-2-1-3-11-4-6-12(7-5-11)17(33)27-9-10-28-19(24)25;20-14-16(22)29-15(21)13(28-14)17(31)30-19(25)27-8-2-1-3-11-4-6-12(7-5-11)32-10-9-26-18(23)24;20-14-16(23)28-15(22)13(27-14)18(31)29-19(24)26-9-2-1-3-11-4-6-12(7-5-11)17(30)25-10-8-21;20-14-16(23)27-15(22)13(26-14)17(29)28-19(24)25-8-2-1-3-10-4-6-11(7-5-10)32-9-12(21)18(30)31;20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28;19-14-16(22)26-15(21)13(25-14)17(29)27-18(23)24-8-2-1-3-10-4-6-11(7-5-10)30-9-12(20)28;17-12-14(19)23-13(18)11(22-12)15(26)24-16(20)21-8-2-1-3-9-4-6-10(25)7-5-9;1-5(2,3)4;;;;/h4-7H,1-3,8-10H2,(H,27,33)(H4,22,23,31)(H4,24,25,28)(H3,26,29,32,34);4-7H,1-3,8-10H2,(H4,21,22,29)(H4,23,24,26)(H3,25,27,30,31);4-7H,1-3,8-10,21H2,(H,25,30)(H4,22,23,28)(H3,24,26,29,31);4-7,12H,1-3,8-9,21H2,(H,30,31)(H4,22,23,27)(H3,24,25,28,29);4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30);4-7H,1-3,8-9H2,(H2,20,28)(H4,21,22,26)(H3,23,24,27,29);4-7,25H,1-3,8H2,(H4,18,19,23)(H3,20,21,24,26);1H3,(H,2,3,4);4*1H/t;;;12-;;;;;;;;/m...0......../s1
InChIKeyIDSAQCQUDZNDJE-QUGJLDBFSA-N
MW3372.35 g/mol
LogP2.16
Rot. Bonds64

About (2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride

(2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride (PubChem CID 157098693) has the molecular formula C131H183Cl11N60O22S and a molecular weight of 3372.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride
PubChem CID157098693
Molecular FormulaC131H183Cl11N60O22S
Molecular Weight3372.35 g/mol
Exact Mass3365.13
IUPAC Name(2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride
SMILESCS(=O)(=O)O.Cl.Cl.Cl.Cl.N/C(=N\CCCCc1ccc(O)cc1)NC(=O)c1nc(Cl)c(N)nc1N.N/C(=N\CCCCc1ccc(OCC(O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N.N/C(=N\CCCCc1ccc(OC[C@H](N)C(=O)O)cc1)NC(=O)c1nc(Cl)c(N)nc1N.NC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NC(N)=NCCNC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NC(N)=NCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NCCNC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C20H28ClN11O2.C19H27ClN10O2.C19H26ClN9O2.C19H25ClN8O4.C19H26ClN7O4.C18H23ClN8O3.C16H20ClN7O2.CH4O3S.4ClH/c21-14-16(23)31-15(22)13(30-14)18(34)32-20(26)29-8-2-1-3-11-4-6-12(7-5-11)17(33)27-9-10-28-19(24)25;20-14-16(22)29-15(21)13(28-14)17(31)30-19(25)27-8-2-1-3-11-4-6-12(7-5-11)32-10-9-26-18(23)24;20-14-16(23)28-15(22)13(27-14)18(31)29-19(24)26-9-2-1-3-11-4-6-12(7-5-11)17(30)25-10-8-21;20-14-16(23)27-15(22)13(26-14)17(29)28-19(24)25-8-2-1-3-10-4-6-11(7-5-10)32-9-12(21)18(30)31;20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28;19-14-16(22)26-15(21)13(25-14)17(29)27-18(23)24-8-2-1-3-10-4-6-11(7-5-10)30-9-12(20)28;17-12-14(19)23-13(18)11(22-12)15(26)24-16(20)21-8-2-1-3-9-4-6-10(25)7-5-9;1-5(2,3)4;;;;/h4-7H,1-3,8-10H2,(H,27,33)(H4,22,23,31)(H4,24,25,28)(H3,26,29,32,34);4-7H,1-3,8-10H2,(H4,21,22,29)(H4,23,24,26)(H3,25,27,30,31);4-7H,1-3,8-10,21H2,(H,25,30)(H4,22,23,28)(H3,24,26,29,31);4-7,12H,1-3,8-9,21H2,(H,30,31)(H4,22,23,27)(H3,24,25,28,29);4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30);4-7H,1-3,8-9H2,(H2,20,28)(H4,21,22,26)(H3,23,24,27,29);4-7,25H,1-3,8H2,(H4,18,19,23)(H3,20,21,24,26);1H3,(H,2,3,4);4*1H/t;;;12-;;;;;;;;/m...0......../s1
InChIKeyIDSAQCQUDZNDJE-QUGJLDBFSA-N
XLogP2.16
TPSA1488.51 Ų
H-Bond Donors42
H-Bond Acceptors59
Rotatable Bonds64
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003372.35
LogP ≤ 52.16
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride (CID 157098693) is (2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride is CS(=O)(=O)O.Cl.Cl.Cl.Cl.N/C(=N\CCCCc1ccc(O)cc1)NC(=O)c1nc(Cl)c(N)nc1N.N/C(=N\CCCCc1ccc(OCC(O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N.N/C(=N\CCCCc1ccc(OC[C@H](N)C(=O)O)cc1)NC(=O)c1nc(Cl)c(N)nc1N.NC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NC(N)=NCCNC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NC(N)=NCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NCCNC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride?
The InChIKey is IDSAQCQUDZNDJE-QUGJLDBFSA-N. The full InChI is InChI=1S/C20H28ClN11O2.C19H27ClN10O2.C19H26ClN9O2.C19H25ClN8O4.C19H26ClN7O4.C18H23ClN8O3.C16H20ClN7O2.CH4O3S.4ClH/c21-14-16(23)31-15(22)13(30-14)18(34)32-20(26)29-8-2-1-3-11-4-6-12(7-5-11)17(33)27-9-10-28-19(24)25;20-14-16(22)29-15(21)13(28-14)17(31)30-19(25)27-8-2-1-3-11-4-6-12(7-5-11)32-10-9-26-18(23)24;20-14-16(23)28-15(22)13(27-14)18(31)29-19(24)26-9-2-1-3-11-4-6-12(7-5-11)17(30)25-10-8-21;20-14-16(23)27-15(22)13(26-14)17(29)28-19(24)25-8-2-1-3-10-4-6-11(7-5-10)32-9-12(21)18(30)31;20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28;19-14-16(22)26-15(21)13(25-14)17(29)27-18(23)24-8-2-1-3-10-4-6-11(7-5-10)30-9-12(20)28;17-12-14(19)23-13(18)11(22-12)15(26)24-16(20)21-8-2-1-3-9-4-6-10(25)7-5-9;1-5(2,3)4;;;;/h4-7H,1-3,8-10H2,(H,27,33)(H4,22,23,31)(H4,24,25,28)(H3,26,29,32,34);4-7H,1-3,8-10H2,(H4,21,22,29)(H4,23,24,26)(H3,25,27,30,31);4-7H,1-3,8-10,21H2,(H,25,30)(H4,22,23,28)(H3,24,26,29,31);4-7,12H,1-3,8-9,21H2,(H,30,31)(H4,22,23,27)(H3,24,25,28,29);4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30);4-7H,1-3,8-9H2,(H2,20,28)(H4,21,22,26)(H3,23,24,27,29);4-7,25H,1-3,8H2,(H4,18,19,23)(H3,20,21,24,26);1H3,(H,2,3,4);4*1H/t;;;12-;;;;;;;;/m...0......../s1.
What are the key properties of (2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride?
(2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride has a molecular weight of 3372.35 g/mol, XLogP of 2.16, 64 rotatable bonds, 42 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-(2-aminoethylcarbamoyl)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-N-[N'-[4-[4-(2-amino-2-oxoethoxy)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-(2,3-dihydroxypropoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methanesulfonic acid;tetrahydrochloride is sourced from PubChem (CID 157098693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).