(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C134H166F5N33O18S7 — CID 91455142

IUPAC(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(C)cc2s1.CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.CS(=O)(=O)CCC(NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.NC(N)=NCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C30H39N7O7S3.C29H37N7O3S.C28H30F5N7O3S.C28H35N7O3S.C19H25N5O2S/c1-46(41,42)18-15-23(36-47(43,44)19-20-9-3-2-4-10-20)29(40)37-17-8-13-24(37)27(39)34-22(12-7-16-33-30(31)32)26(38)28-35-21-11-5-6-14-25(21)45-28;1-18-12-13-20-24(16-18)40-27(35-20)25(37)21(10-6-14-33-29(30)31)34-26(38)23-11-7-15-36(23)28(39)22(32-2)17-19-8-4-3-5-9-19;1-36-16(12-13-19(29)21(31)23(33)22(32)20(13)30)27(43)40-11-5-8-17(40)25(42)38-15(7-4-10-37-28(34)35)24(41)26-39-14-6-2-3-9-18(14)44-26;1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26;20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h2-6,9-11,14,22-24,36H,7-8,12-13,15-19H2,1H3,(H,34,39)(H4,31,32,33);3-5,8-9,12-13,16,21-23,32H,6-7,10-11,14-15,17H2,1-2H3,(H,34,38)(H4,30,31,33);2-3,6,9,15-17,36H,4-5,7-8,10-12H2,1H3,(H,38,42)(H4,34,35,37);2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32);3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t22?,23?,24-;21?,22-,23+;15?,16-,17+;20?,21-,22+;/m0111./s1
InChIKeyODWGQYPTBYTKHY-YUIPIEMUSA-N
MW2846.47 g/mol
LogP9.66
Rot. Bonds60

About (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 91455142) has the molecular formula C134H166F5N33O18S7 and a molecular weight of 2846.47 g/mol. Its IUPAC name is (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID91455142
Molecular FormulaC134H166F5N33O18S7
Molecular Weight2846.47 g/mol
Exact Mass2844.11
IUPAC Name(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(C)cc2s1.CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.CS(=O)(=O)CCC(NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.NC(N)=NCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C30H39N7O7S3.C29H37N7O3S.C28H30F5N7O3S.C28H35N7O3S.C19H25N5O2S/c1-46(41,42)18-15-23(36-47(43,44)19-20-9-3-2-4-10-20)29(40)37-17-8-13-24(37)27(39)34-22(12-7-16-33-30(31)32)26(38)28-35-21-11-5-6-14-25(21)45-28;1-18-12-13-20-24(16-18)40-27(35-20)25(37)21(10-6-14-33-29(30)31)34-26(38)23-11-7-15-36(23)28(39)22(32-2)17-19-8-4-3-5-9-19;1-36-16(12-13-19(29)21(31)23(33)22(32)20(13)30)27(43)40-11-5-8-17(40)25(42)38-15(7-4-10-37-28(34)35)24(41)26-39-14-6-2-3-9-18(14)44-26;1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26;20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h2-6,9-11,14,22-24,36H,7-8,12-13,15-19H2,1H3,(H,34,39)(H4,31,32,33);3-5,8-9,12-13,16,21-23,32H,6-7,10-11,14-15,17H2,1-2H3,(H,34,38)(H4,30,31,33);2-3,6,9,15-17,36H,4-5,7-8,10-12H2,1H3,(H,38,42)(H4,34,35,37);2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32);3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t22?,23?,24-;21?,22-,23+;15?,16-,17+;20?,21-,22+;/m0111./s1
InChIKeyODWGQYPTBYTKHY-YUIPIEMUSA-N
XLogP9.66
TPSA814.94 Ų
H-Bond Donors19
H-Bond Acceptors36
Rotatable Bonds60
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002846.47
LogP ≤ 59.66
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 91455142) is (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CN[C@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(C)cc2s1.CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.CS(=O)(=O)CCC(NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.NC(N)=NCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ODWGQYPTBYTKHY-YUIPIEMUSA-N. The full InChI is InChI=1S/C30H39N7O7S3.C29H37N7O3S.C28H30F5N7O3S.C28H35N7O3S.C19H25N5O2S/c1-46(41,42)18-15-23(36-47(43,44)19-20-9-3-2-4-10-20)29(40)37-17-8-13-24(37)27(39)34-22(12-7-16-33-30(31)32)26(38)28-35-21-11-5-6-14-25(21)45-28;1-18-12-13-20-24(16-18)40-27(35-20)25(37)21(10-6-14-33-29(30)31)34-26(38)23-11-7-15-36(23)28(39)22(32-2)17-19-8-4-3-5-9-19;1-36-16(12-13-19(29)21(31)23(33)22(32)20(13)30)27(43)40-11-5-8-17(40)25(42)38-15(7-4-10-37-28(34)35)24(41)26-39-14-6-2-3-9-18(14)44-26;1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26;20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h2-6,9-11,14,22-24,36H,7-8,12-13,15-19H2,1H3,(H,34,39)(H4,31,32,33);3-5,8-9,12-13,16,21-23,32H,6-7,10-11,14-15,17H2,1-2H3,(H,34,38)(H4,30,31,33);2-3,6,9,15-17,36H,4-5,7-8,10-12H2,1H3,(H,38,42)(H4,34,35,37);2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32);3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t22?,23?,24-;21?,22-,23+;15?,16-,17+;20?,21-,22+;/m0111./s1.
What are the key properties of (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 2846.47 g/mol, XLogP of 9.66, 60 rotatable bonds, 19 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(benzylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;(2S)-N-[5-(diaminomethylideneamino)-1-(6-methyl-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91455142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).