4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C125H175BBr3N19O27 — CID 157207959

IUPAC4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CN.CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1ccc(Br)cc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)cc1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)c1ccc(Br)cc1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.O=C(O)c1ccc(Br)cc1
InChIInChI=1S/C39H51N7O7.C26H37BN4O5.C19H26BrN3O4.C17H23BrN2O3.C10H20N2O2.C7H5BrO2.C7H13NO4/c1-23(2)32(43-38(50)52-5)36(48)45-19-7-9-29(45)21-41-35(47)28-17-13-26(14-18-28)25-11-15-27(16-12-25)30-22-40-34(42-30)31-10-8-20-46(31)37(49)33(24(3)4)44-39(51)53-6;1-16(2)21(30-24(33)34-7)23(32)31-14-8-9-20(31)22-28-15-19(29-22)17-10-12-18(13-11-17)27-35-25(3,4)26(5,6)36-27;1-12(2)16(22-19(26)27-3)18(25)23-10-4-5-15(23)11-21-17(24)13-6-8-14(20)9-7-13;1-17(2,3)23-16(22)20-10-4-5-14(20)11-19-15(21)12-6-8-13(18)9-7-12;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11;8-6-3-1-5(2-4-6)7(9)10;1-4(2)5(6(9)10)8-7(11)12-3/h11-18,22-24,29,31-33H,7-10,19-21H2,1-6H3,(H,40,42)(H,41,47)(H,43,50)(H,44,51);10-13,15-16,20-21H,8-9,14H2,1-7H3,(H,28,29)(H,30,33);6-9,12,15-16H,4-5,10-11H2,1-3H3,(H,21,24)(H,22,26);6-9,14H,4-5,10-11H2,1-3H3,(H,19,21);8H,4-7,11H2,1-3H3;1-4H,(H,9,10);4-5H,1-3H3,(H,8,11)(H,9,10)/t29-,31-,32-,33-;20-,21-;15-,16-;14-;8-;;5-/m00000.0/s1
InChIKeyAROGNKXGFWKIAG-RACRIZHQSA-N
MW2626.40 g/mol
LogP18.38
Rot. Bonds32

About 4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 157207959) has the molecular formula C125H175BBr3N19O27 and a molecular weight of 2626.40 g/mol. Its IUPAC name is 4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Name4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID157207959
Molecular FormulaC125H175BBr3N19O27
Molecular Weight2626.40 g/mol
Exact Mass2622.05
IUPAC Name4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CN.CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1ccc(Br)cc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)cc1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)c1ccc(Br)cc1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.O=C(O)c1ccc(Br)cc1
InChIInChI=1S/C39H51N7O7.C26H37BN4O5.C19H26BrN3O4.C17H23BrN2O3.C10H20N2O2.C7H5BrO2.C7H13NO4/c1-23(2)32(43-38(50)52-5)36(48)45-19-7-9-29(45)21-41-35(47)28-17-13-26(14-18-28)25-11-15-27(16-12-25)30-22-40-34(42-30)31-10-8-20-46(31)37(49)33(24(3)4)44-39(51)53-6;1-16(2)21(30-24(33)34-7)23(32)31-14-8-9-20(31)22-28-15-19(29-22)17-10-12-18(13-11-17)27-35-25(3,4)26(5,6)36-27;1-12(2)16(22-19(26)27-3)18(25)23-10-4-5-15(23)11-21-17(24)13-6-8-14(20)9-7-13;1-17(2,3)23-16(22)20-10-4-5-14(20)11-19-15(21)12-6-8-13(18)9-7-12;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11;8-6-3-1-5(2-4-6)7(9)10;1-4(2)5(6(9)10)8-7(11)12-3/h11-18,22-24,29,31-33H,7-10,19-21H2,1-6H3,(H,40,42)(H,41,47)(H,43,50)(H,44,51);10-13,15-16,20-21H,8-9,14H2,1-7H3,(H,28,29)(H,30,33);6-9,12,15-16H,4-5,10-11H2,1-3H3,(H,21,24)(H,22,26);6-9,14H,4-5,10-11H2,1-3H3,(H,19,21);8H,4-7,11H2,1-3H3;1-4H,(H,9,10);4-5H,1-3H3,(H,8,11)(H,9,10)/t29-,31-,32-,33-;20-,21-;15-,16-;14-;8-;;5-/m00000.0/s1
InChIKeyAROGNKXGFWKIAG-RACRIZHQSA-N
XLogP18.38
TPSA595.71 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002626.40
LogP ≤ 518.38
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate 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 4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of 4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 157207959) is 4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for 4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for 4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is CC(C)(C)OC(=O)N1CCC[C@H]1CN.CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1ccc(Br)cc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)cc1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)c1ccc(Br)cc1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.O=C(O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is AROGNKXGFWKIAG-RACRIZHQSA-N. The full InChI is InChI=1S/C39H51N7O7.C26H37BN4O5.C19H26BrN3O4.C17H23BrN2O3.C10H20N2O2.C7H5BrO2.C7H13NO4/c1-23(2)32(43-38(50)52-5)36(48)45-19-7-9-29(45)21-41-35(47)28-17-13-26(14-18-28)25-11-15-27(16-12-25)30-22-40-34(42-30)31-10-8-20-46(31)37(49)33(24(3)4)44-39(51)53-6;1-16(2)21(30-24(33)34-7)23(32)31-14-8-9-20(31)22-28-15-19(29-22)17-10-12-18(13-11-17)27-35-25(3,4)26(5,6)36-27;1-12(2)16(22-19(26)27-3)18(25)23-10-4-5-15(23)11-21-17(24)13-6-8-14(20)9-7-13;1-17(2,3)23-16(22)20-10-4-5-14(20)11-19-15(21)12-6-8-13(18)9-7-12;1-10(2,3)14-9(13)12-6-4-5-8(12)7-11;8-6-3-1-5(2-4-6)7(9)10;1-4(2)5(6(9)10)8-7(11)12-3/h11-18,22-24,29,31-33H,7-10,19-21H2,1-6H3,(H,40,42)(H,41,47)(H,43,50)(H,44,51);10-13,15-16,20-21H,8-9,14H2,1-7H3,(H,28,29)(H,30,33);6-9,12,15-16H,4-5,10-11H2,1-3H3,(H,21,24)(H,22,26);6-9,14H,4-5,10-11H2,1-3H3,(H,19,21);8H,4-7,11H2,1-3H3;1-4H,(H,9,10);4-5H,1-3H3,(H,8,11)(H,9,10)/t29-,31-,32-,33-;20-,21-;15-,16-;14-;8-;;5-/m00000.0/s1.
What are the key properties of 4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 2626.40 g/mol, XLogP of 18.38, 32 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzoic acid;tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[[(4-bromobenzoyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 157207959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).