tert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride

C197H254Cl3F6N27O25S9 — CID 158209377

IUPACtert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)C(F)(F)F)C[C@H]1C(=O)C[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.CC(C)c1nc(CN(C)C(=O)N2C[C@@H](CC(=O)C(F)(F)F)C[C@H]2C(=O)CC(CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N2C[C@@H](N)C[C@H]2C(=O)C[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC[C@H]1C[C@@H](C(=O)C[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N(C(=O)N(C)Cc2csc(C(C)C)n2)C1.CNCc1csc(C(C)C)n1.COC(=O)[C@@H]1C[C@H](N)CN1C(=O)OC(C)(C)C.Cl.Cl.Cl.N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C41H48F3N5O5S2.C40H51N5O4S2.C38H48N6O4S2.C36H43F3N4O6S.C23H27N3O2S.C11H20N2O4.C8H14N2S.3ClH/c1-27(2)38-46-33(25-55-38)23-48(3)40(53)49-22-31(20-37(51)41(42,43)44)18-35(49)36(50)19-30(16-28-10-6-4-7-11-28)14-15-32(17-29-12-8-5-9-13-29)47-39(52)54-24-34-21-45-26-56-34;1-5-29-20-36(45(23-29)40(48)44(4)24-34-26-50-38(42-34)28(2)3)37(46)21-32(18-30-12-8-6-9-13-30)16-17-33(19-31-14-10-7-11-15-31)43-39(47)49-25-35-22-41-27-51-35;1-26(2)36-41-32(24-49-36)22-43(3)38(47)44-21-30(39)19-34(44)35(45)18-29(16-27-10-6-4-7-11-27)14-15-31(17-28-12-8-5-9-13-28)42-37(46)48-23-33-20-40-25-50-33;1-35(2,3)49-34(47)43-21-28(41-32(45)36(37,38)39)19-30(43)31(44)18-26(16-24-10-6-4-7-11-24)14-15-27(17-25-12-8-5-9-13-25)42-33(46)48-22-29-20-40-23-50-29;24-20(13-18-7-3-1-4-8-18)11-12-21(14-19-9-5-2-6-10-19)26-23(27)28-16-22-15-25-17-29-22;1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;1-6(2)8-10-7(4-9-3)5-11-8;;;/h4-13,21,25-27,30-32,35H,14-20,22-24H2,1-3H3,(H,47,52);6-15,22,26-29,32-33,36H,5,16-21,23-25H2,1-4H3,(H,43,47);4-13,20,24-26,29-31,34H,14-19,21-23,39H2,1-3H3,(H,42,46);4-13,20,23,26-28,30H,14-19,21-22H2,1-3H3,(H,41,45)(H,42,46);1-10,15,17,20-21H,11-14,16,24H2,(H,26,27);7-8H,5-6,12H2,1-4H3;5-6,9H,4H2,1-3H3;3*1H/t30?,31-,32-,35+;29-,32+,33+,36-;29-,30+,31-,34+;26-,27-,28+,30+;20-,21-;7-,8-;;;;/m101110..../s1
InChIKeyVQMVNVDWMGOWHL-WVBFYQDHSA-N
MW3909.31 g/mol
LogP38.66
Rot. Bonds79

About tert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride

tert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride (PubChem CID 158209377) has the molecular formula C197H254Cl3F6N27O25S9 and a molecular weight of 3909.31 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride
PubChem CID158209377
Molecular FormulaC197H254Cl3F6N27O25S9
Molecular Weight3909.31 g/mol
Exact Mass3904.59
IUPAC Nametert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)C(F)(F)F)C[C@H]1C(=O)C[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.CC(C)c1nc(CN(C)C(=O)N2C[C@@H](CC(=O)C(F)(F)F)C[C@H]2C(=O)CC(CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N2C[C@@H](N)C[C@H]2C(=O)C[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC[C@H]1C[C@@H](C(=O)C[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N(C(=O)N(C)Cc2csc(C(C)C)n2)C1.CNCc1csc(C(C)C)n1.COC(=O)[C@@H]1C[C@H](N)CN1C(=O)OC(C)(C)C.Cl.Cl.Cl.N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C41H48F3N5O5S2.C40H51N5O4S2.C38H48N6O4S2.C36H43F3N4O6S.C23H27N3O2S.C11H20N2O4.C8H14N2S.3ClH/c1-27(2)38-46-33(25-55-38)23-48(3)40(53)49-22-31(20-37(51)41(42,43)44)18-35(49)36(50)19-30(16-28-10-6-4-7-11-28)14-15-32(17-29-12-8-5-9-13-29)47-39(52)54-24-34-21-45-26-56-34;1-5-29-20-36(45(23-29)40(48)44(4)24-34-26-50-38(42-34)28(2)3)37(46)21-32(18-30-12-8-6-9-13-30)16-17-33(19-31-14-10-7-11-15-31)43-39(47)49-25-35-22-41-27-51-35;1-26(2)36-41-32(24-49-36)22-43(3)38(47)44-21-30(39)19-34(44)35(45)18-29(16-27-10-6-4-7-11-27)14-15-31(17-28-12-8-5-9-13-28)42-37(46)48-23-33-20-40-25-50-33;1-35(2,3)49-34(47)43-21-28(41-32(45)36(37,38)39)19-30(43)31(44)18-26(16-24-10-6-4-7-11-24)14-15-27(17-25-12-8-5-9-13-25)42-33(46)48-22-29-20-40-23-50-29;24-20(13-18-7-3-1-4-8-18)11-12-21(14-19-9-5-2-6-10-19)26-23(27)28-16-22-15-25-17-29-22;1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;1-6(2)8-10-7(4-9-3)5-11-8;;;/h4-13,21,25-27,30-32,35H,14-20,22-24H2,1-3H3,(H,47,52);6-15,22,26-29,32-33,36H,5,16-21,23-25H2,1-4H3,(H,43,47);4-13,20,24-26,29-31,34H,14-19,21-23,39H2,1-3H3,(H,42,46);4-13,20,23,26-28,30H,14-19,21-22H2,1-3H3,(H,41,45)(H,42,46);1-10,15,17,20-21H,11-14,16,24H2,(H,26,27);7-8H,5-6,12H2,1-4H3;5-6,9H,4H2,1-3H3;3*1H/t30?,31-,32-,35+;29-,32+,33+,36-;29-,30+,31-,34+;26-,27-,28+,30+;20-,21-;7-,8-;;;;/m101110..../s1
InChIKeyVQMVNVDWMGOWHL-WVBFYQDHSA-N
XLogP38.66
TPSA668.23 Ų
H-Bond Donors10
H-Bond Acceptors47
Rotatable Bonds79
Heavy Atoms267
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003909.31
LogP ≤ 538.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1047

Analyze tert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride 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 tert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride?
The IUPAC name of tert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride (CID 158209377) is tert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride.
What is the SMILES notation for tert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride?
The canonical SMILES for tert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride is CC(C)(C)OC(=O)N1C[C@@H](NC(=O)C(F)(F)F)C[C@H]1C(=O)C[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.CC(C)c1nc(CN(C)C(=O)N2C[C@@H](CC(=O)C(F)(F)F)C[C@H]2C(=O)CC(CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N2C[C@@H](N)C[C@H]2C(=O)C[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC[C@H]1C[C@@H](C(=O)C[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N(C(=O)N(C)Cc2csc(C(C)C)n2)C1.CNCc1csc(C(C)C)n1.COC(=O)[C@@H]1C[C@H](N)CN1C(=O)OC(C)(C)C.Cl.Cl.Cl.N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride?
The InChIKey is VQMVNVDWMGOWHL-WVBFYQDHSA-N. The full InChI is InChI=1S/C41H48F3N5O5S2.C40H51N5O4S2.C38H48N6O4S2.C36H43F3N4O6S.C23H27N3O2S.C11H20N2O4.C8H14N2S.3ClH/c1-27(2)38-46-33(25-55-38)23-48(3)40(53)49-22-31(20-37(51)41(42,43)44)18-35(49)36(50)19-30(16-28-10-6-4-7-11-28)14-15-32(17-29-12-8-5-9-13-29)47-39(52)54-24-34-21-45-26-56-34;1-5-29-20-36(45(23-29)40(48)44(4)24-34-26-50-38(42-34)28(2)3)37(46)21-32(18-30-12-8-6-9-13-30)16-17-33(19-31-14-10-7-11-15-31)43-39(47)49-25-35-22-41-27-51-35;1-26(2)36-41-32(24-49-36)22-43(3)38(47)44-21-30(39)19-34(44)35(45)18-29(16-27-10-6-4-7-11-27)14-15-31(17-28-12-8-5-9-13-28)42-37(46)48-23-33-20-40-25-50-33;1-35(2,3)49-34(47)43-21-28(41-32(45)36(37,38)39)19-30(43)31(44)18-26(16-24-10-6-4-7-11-24)14-15-27(17-25-12-8-5-9-13-25)42-33(46)48-22-29-20-40-23-50-29;24-20(13-18-7-3-1-4-8-18)11-12-21(14-19-9-5-2-6-10-19)26-23(27)28-16-22-15-25-17-29-22;1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;1-6(2)8-10-7(4-9-3)5-11-8;;;/h4-13,21,25-27,30-32,35H,14-20,22-24H2,1-3H3,(H,47,52);6-15,22,26-29,32-33,36H,5,16-21,23-25H2,1-4H3,(H,43,47);4-13,20,24-26,29-31,34H,14-19,21-23,39H2,1-3H3,(H,42,46);4-13,20,23,26-28,30H,14-19,21-22H2,1-3H3,(H,41,45)(H,42,46);1-10,15,17,20-21H,11-14,16,24H2,(H,26,27);7-8H,5-6,12H2,1-4H3;5-6,9H,4H2,1-3H3;3*1H/t30?,31-,32-,35+;29-,32+,33+,36-;29-,30+,31-,34+;26-,27-,28+,30+;20-,21-;7-,8-;;;;/m101110..../s1.
What are the key properties of tert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride?
tert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride has a molecular weight of 3909.31 g/mol, XLogP of 38.66, 79 rotatable bonds, 10 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[(3R,6R)-3-benzyl-7-phenyl-6-(1,3-thiazol-5-ylmethoxycarbonylamino)heptanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-7-[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-5-benzyl-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4S)-4-ethyl-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-benzyl-7-[(2S,4R)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-4-(3,3,3-trifluoro-2-oxopropyl)pyrrolidin-2-yl]-7-oxo-1-phenylheptan-2-yl]carbamate;trihydrochloride is sourced from PubChem (CID 158209377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).