2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride

C120H155Cl6N29O24S4 — CID 161264370

IUPAC2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride
SMILESCC(=O)C[C@@H]1C[C@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3ccc(Cl)cc3n2)C1.CCC(=O)[C@@H](N)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CNC(=O)[C@H](CCCCN=C(N)N)CC(=O)c1csc([C@H]2C[C@@H](CC(C)=O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.CNC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC(=O)c1csc([C@H]2C[C@@H](CC(C)=O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.Cl.Cl.N[C@@H]1C[C@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3ccc(Cl)cc3n2)C1
InChIInChI=1S/C38H51ClN8O8S.C28H35ClN8O4S.C19H17ClN4O4S.C19H36N4O5.C16H14ClN5O3S.2ClH/c1-22(48)15-23-16-28(47(18-23)33(51)26-20-46-19-25(39)12-13-30(46)42-26)32-43-27(21-56-32)29(49)17-24(31(50)40-8)11-9-10-14-41-34(44-35(52)54-37(2,3)4)45-36(53)55-38(5,6)7;1-16(38)9-17-10-22(37(12-17)27(41)20-14-36-13-19(29)6-7-24(36)34-20)26-35-21(15-42-26)23(39)11-18(25(40)32-2)5-3-4-8-33-28(30)31;1-10(25)4-11-5-15(17-22-14(9-29-17)19(27)28)24(7-11)18(26)13-8-23-3-2-12(20)6-16(23)21-13;1-8-14(24)13(20)11-9-10-12-21-15(22-16(25)27-18(2,3)4)23-17(26)28-19(5,6)7;17-8-1-2-21-6-10(19-13(21)3-8)15(23)22-5-9(18)4-12(22)14-20-11(7-26-14)16(24)25;;/h12-13,19-21,23-24,28H,9-11,14-18H2,1-8H3,(H,40,50)(H2,41,44,45,52,53);6-7,13-15,17-18,22H,3-5,8-12H2,1-2H3,(H,32,40)(H4,30,31,33);2-3,6,8-9,11,15H,4-5,7H2,1H3,(H,27,28);13H,8-12,20H2,1-7H3,(H2,21,22,23,25,26);1-3,6-7,9,12H,4-5,18H2,(H,24,25);2*1H/t23-,24-,28-;17-,18-,22-;11-,15-;13-;9-,12-;;/m11101../s1
InChIKeyYOUXTXDXLMJKOD-KCDHIBGPSA-N
MW2728.72 g/mol
LogP18.24
Rot. Bonds41

About 2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride

2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride (PubChem CID 161264370) has the molecular formula C120H155Cl6N29O24S4 and a molecular weight of 2728.72 g/mol. Its IUPAC name is 2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride.

Molecular Properties

Compound Name2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride
PubChem CID161264370
Molecular FormulaC120H155Cl6N29O24S4
Molecular Weight2728.72 g/mol
Exact Mass2723.88
IUPAC Name2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride
SMILESCC(=O)C[C@@H]1C[C@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3ccc(Cl)cc3n2)C1.CCC(=O)[C@@H](N)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CNC(=O)[C@H](CCCCN=C(N)N)CC(=O)c1csc([C@H]2C[C@@H](CC(C)=O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.CNC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC(=O)c1csc([C@H]2C[C@@H](CC(C)=O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.Cl.Cl.N[C@@H]1C[C@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3ccc(Cl)cc3n2)C1
InChIInChI=1S/C38H51ClN8O8S.C28H35ClN8O4S.C19H17ClN4O4S.C19H36N4O5.C16H14ClN5O3S.2ClH/c1-22(48)15-23-16-28(47(18-23)33(51)26-20-46-19-25(39)12-13-30(46)42-26)32-43-27(21-56-32)29(49)17-24(31(50)40-8)11-9-10-14-41-34(44-35(52)54-37(2,3)4)45-36(53)55-38(5,6)7;1-16(38)9-17-10-22(37(12-17)27(41)20-14-36-13-19(29)6-7-24(36)34-20)26-35-21(15-42-26)23(39)11-18(25(40)32-2)5-3-4-8-33-28(30)31;1-10(25)4-11-5-15(17-22-14(9-29-17)19(27)28)24(7-11)18(26)13-8-23-3-2-12(20)6-16(23)21-13;1-8-14(24)13(20)11-9-10-12-21-15(22-16(25)27-18(2,3)4)23-17(26)28-19(5,6)7;17-8-1-2-21-6-10(19-13(21)3-8)15(23)22-5-9(18)4-12(22)14-20-11(7-26-14)16(24)25;;/h12-13,19-21,23-24,28H,9-11,14-18H2,1-8H3,(H,40,50)(H2,41,44,45,52,53);6-7,13-15,17-18,22H,3-5,8-12H2,1-2H3,(H,32,40)(H4,30,31,33);2-3,6,8-9,11,15H,4-5,7H2,1H3,(H,27,28);13H,8-12,20H2,1-7H3,(H2,21,22,23,25,26);1-3,6-7,9,12H,4-5,18H2,(H,24,25);2*1H/t23-,24-,28-;17-,18-,22-;11-,15-;13-;9-,12-;;/m11101../s1
InChIKeyYOUXTXDXLMJKOD-KCDHIBGPSA-N
XLogP18.24
TPSA731.70 Ų
H-Bond Donors12
H-Bond Acceptors43
Rotatable Bonds41
Heavy Atoms183
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002728.72
LogP ≤ 518.24
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride?
The IUPAC name of 2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride (CID 161264370) is 2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride.
What is the SMILES notation for 2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride?
The canonical SMILES for 2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride is CC(=O)C[C@@H]1C[C@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3ccc(Cl)cc3n2)C1.CCC(=O)[C@@H](N)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CNC(=O)[C@H](CCCCN=C(N)N)CC(=O)c1csc([C@H]2C[C@@H](CC(C)=O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.CNC(=O)[C@H](CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC(=O)c1csc([C@H]2C[C@@H](CC(C)=O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.Cl.Cl.N[C@@H]1C[C@H](c2nc(C(=O)O)cs2)N(C(=O)c2cn3ccc(Cl)cc3n2)C1.
What is the InChIKey of 2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride?
The InChIKey is YOUXTXDXLMJKOD-KCDHIBGPSA-N. The full InChI is InChI=1S/C38H51ClN8O8S.C28H35ClN8O4S.C19H17ClN4O4S.C19H36N4O5.C16H14ClN5O3S.2ClH/c1-22(48)15-23-16-28(47(18-23)33(51)26-20-46-19-25(39)12-13-30(46)42-26)32-43-27(21-56-32)29(49)17-24(31(50)40-8)11-9-10-14-41-34(44-35(52)54-37(2,3)4)45-36(53)55-38(5,6)7;1-16(38)9-17-10-22(37(12-17)27(41)20-14-36-13-19(29)6-7-24(36)34-20)26-35-21(15-42-26)23(39)11-18(25(40)32-2)5-3-4-8-33-28(30)31;1-10(25)4-11-5-15(17-22-14(9-29-17)19(27)28)24(7-11)18(26)13-8-23-3-2-12(20)6-16(23)21-13;1-8-14(24)13(20)11-9-10-12-21-15(22-16(25)27-18(2,3)4)23-17(26)28-19(5,6)7;17-8-1-2-21-6-10(19-13(21)3-8)15(23)22-5-9(18)4-12(22)14-20-11(7-26-14)16(24)25;;/h12-13,19-21,23-24,28H,9-11,14-18H2,1-8H3,(H,40,50)(H2,41,44,45,52,53);6-7,13-15,17-18,22H,3-5,8-12H2,1-2H3,(H,32,40)(H4,30,31,33);2-3,6,8-9,11,15H,4-5,7H2,1H3,(H,27,28);13H,8-12,20H2,1-7H3,(H2,21,22,23,25,26);1-3,6-7,9,12H,4-5,18H2,(H,24,25);2*1H/t23-,24-,28-;17-,18-,22-;11-,15-;13-;9-,12-;;/m11101../s1.
What are the key properties of 2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride?
2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride has a molecular weight of 2728.72 g/mol, XLogP of 18.24, 41 rotatable bonds, 12 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[(2R,4S)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid;(2R)-2-[2-[2-[(2R,4S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(2-oxopropyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;dihydrochloride is sourced from PubChem (CID 161264370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).