(3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate

C79H102Cl4N28O17S — CID 157426546

IUPAC(3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate
SMILESCCC(O)COc1cccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c1.COC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.CS(=O)(=O)C(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.C[C@H]1[C@H](O)C(C(=O)O)OC(Oc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)[C@@H]1O
InChIInChI=1S/C23H30ClN7O7.C20H28ClN7O3.C18H22ClN7O4S.C18H22ClN7O3/c1-10-14(32)16(21(35)36)38-22(15(10)33)37-12-7-5-11(6-8-12)4-2-3-9-28-23(27)31-20(34)13-18(25)30-19(26)17(24)29-13;1-2-13(29)11-31-14-8-5-7-12(10-14)6-3-4-9-25-20(24)28-19(30)15-17(22)27-18(23)16(21)26-15;1-31(29,30)17(28)11-7-5-10(6-8-11)4-2-3-9-23-18(22)26-16(27)12-14(20)25-15(21)13(19)24-12;1-29-17(28)11-7-5-10(6-8-11)4-2-3-9-23-18(22)26-16(27)12-14(20)25-15(21)13(19)24-12/h5-8,10,14-16,22,32-33H,2-4,9H2,1H3,(H,35,36)(H4,25,26,30)(H3,27,28,31,34);5,7-8,10,13,29H,2-4,6,9,11H2,1H3,(H4,22,23,27)(H3,24,25,28,30);5-8H,2-4,9H2,1H3,(H4,20,21,25)(H3,22,23,26,27);5-8H,2-4,9H2,1H3,(H4,20,21,25)(H3,22,23,26,27)/t10-,14-,15+,16?,22?;;;/m0.../s1
InChIKeyBQAHZRHKTVLJEM-HTXZMKEESA-N
MW1889.74 g/mol
LogP3.11
Rot. Bonds33

About (3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate

(3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate (PubChem CID 157426546) has the molecular formula C79H102Cl4N28O17S and a molecular weight of 1889.74 g/mol. Its IUPAC name is (3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate.

Molecular Properties

Compound Name(3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate
PubChem CID157426546
Molecular FormulaC79H102Cl4N28O17S
Molecular Weight1889.74 g/mol
Exact Mass1886.65
IUPAC Name(3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate
SMILESCCC(O)COc1cccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c1.COC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.CS(=O)(=O)C(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.C[C@H]1[C@H](O)C(C(=O)O)OC(Oc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)[C@@H]1O
InChIInChI=1S/C23H30ClN7O7.C20H28ClN7O3.C18H22ClN7O4S.C18H22ClN7O3/c1-10-14(32)16(21(35)36)38-22(15(10)33)37-12-7-5-11(6-8-12)4-2-3-9-28-23(27)31-20(34)13-18(25)30-19(26)17(24)29-13;1-2-13(29)11-31-14-8-5-7-12(10-14)6-3-4-9-25-20(24)28-19(30)15-17(22)27-18(23)16(21)26-15;1-31(29,30)17(28)11-7-5-10(6-8-11)4-2-3-9-23-18(22)26-16(27)12-14(20)25-15(21)13(19)24-12;1-29-17(28)11-7-5-10(6-8-11)4-2-3-9-23-18(22)26-16(27)12-14(20)25-15(21)13(19)24-12/h5-8,10,14-16,22,32-33H,2-4,9H2,1H3,(H,35,36)(H4,25,26,30)(H3,27,28,31,34);5,7-8,10,13,29H,2-4,6,9,11H2,1H3,(H4,22,23,27)(H3,24,25,28,30);5-8H,2-4,9H2,1H3,(H4,20,21,25)(H3,22,23,26,27);5-8H,2-4,9H2,1H3,(H4,20,21,25)(H3,22,23,26,27)/t10-,14-,15+,16?,22?;;;/m0.../s1
InChIKeyBQAHZRHKTVLJEM-HTXZMKEESA-N
XLogP3.11
TPSA784.39 Ų
H-Bond Donors20
H-Bond Acceptors36
Rotatable Bonds33
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001889.74
LogP ≤ 53.11
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1036

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': 'thioester', 'substructure': 'N/A'}

Analyze (3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate 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 (3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate?
The IUPAC name of (3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate (CID 157426546) is (3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate.
What is the SMILES notation for (3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate?
The canonical SMILES for (3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate is CCC(O)COc1cccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c1.COC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.CS(=O)(=O)C(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.C[C@H]1[C@H](O)C(C(=O)O)OC(Oc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate?
The InChIKey is BQAHZRHKTVLJEM-HTXZMKEESA-N. The full InChI is InChI=1S/C23H30ClN7O7.C20H28ClN7O3.C18H22ClN7O4S.C18H22ClN7O3/c1-10-14(32)16(21(35)36)38-22(15(10)33)37-12-7-5-11(6-8-12)4-2-3-9-28-23(27)31-20(34)13-18(25)30-19(26)17(24)29-13;1-2-13(29)11-31-14-8-5-7-12(10-14)6-3-4-9-25-20(24)28-19(30)15-17(22)27-18(23)16(21)26-15;1-31(29,30)17(28)11-7-5-10(6-8-11)4-2-3-9-23-18(22)26-16(27)12-14(20)25-15(21)13(19)24-12;1-29-17(28)11-7-5-10(6-8-11)4-2-3-9-23-18(22)26-16(27)12-14(20)25-15(21)13(19)24-12/h5-8,10,14-16,22,32-33H,2-4,9H2,1H3,(H,35,36)(H4,25,26,30)(H3,27,28,31,34);5,7-8,10,13,29H,2-4,6,9,11H2,1H3,(H4,22,23,27)(H3,24,25,28,30);5-8H,2-4,9H2,1H3,(H4,20,21,25)(H3,22,23,26,27);5-8H,2-4,9H2,1H3,(H4,20,21,25)(H3,22,23,26,27)/t10-,14-,15+,16?,22?;;;/m0.../s1.
What are the key properties of (3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate?
(3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate has a molecular weight of 1889.74 g/mol, XLogP of 3.11, 33 rotatable bonds, 20 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-6-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;3,5-diamino-6-chloro-N-[N'-[4-[3-(2-hydroxybutoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide;methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate is sourced from PubChem (CID 157426546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).