benzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride

C112H163ClF3N11O25 — CID 158705287

IUPACbenzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride
SMILESCC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)O.CO[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1.CO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1.CO[C@H](C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C35H49FN4O7.C31H42FN3O6.C26H34FN3O4.C11H20O4.C9H17NO4.ClH/c1-24(38(6)33(43)47-35(3,4)5)31(41)37-30(25(2)45-7)32(42)40-20-11-14-29(40)22-39(21-19-26-15-17-28(36)18-16-26)34(44)46-23-27-12-9-8-10-13-27;1-22(39-5)27(33-29(37)41-31(2,3)4)28(36)35-18-9-12-26(35)20-34(19-17-23-13-15-25(32)16-14-23)30(38)40-21-24-10-7-6-8-11-24;1-19(33-2)24(28)25(31)30-15-6-9-23(30)17-29(16-14-20-10-12-22(27)13-11-20)26(32)34-18-21-7-4-3-5-8-21;1-7(2)8(10(13)14)6-9(12)15-11(3,4)5;1-6(7(11)12)10(5)8(13)14-9(2,3)4;/h8-10,12-13,15-18,24-25,29-30H,11,14,19-23H2,1-7H3,(H,37,41);6-8,10-11,13-16,22,26-27H,9,12,17-21H2,1-5H3,(H,33,37);3-5,7-8,10-13,19,23-24H,6,9,14-18,28H2,1-2H3;7-8H,6H2,1-5H3,(H,13,14);6H,1-5H3,(H,11,12);1H/t24-,25+,29-,30-;22-,26+,27+;19-,23+,24+;8-;6-;/m01100./s1
InChIKeyNODFWHHADXMUDA-MFVVFEQQSA-N
MW2156.03 g/mol
LogP16.88
Rot. Bonds40

About benzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride

benzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride (PubChem CID 158705287) has the molecular formula C112H163ClF3N11O25 and a molecular weight of 2156.03 g/mol. Its IUPAC name is benzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride
PubChem CID158705287
Molecular FormulaC112H163ClF3N11O25
Molecular Weight2156.03 g/mol
Exact Mass2154.15
IUPAC Namebenzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride
SMILESCC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)O.CO[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1.CO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1.CO[C@H](C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C35H49FN4O7.C31H42FN3O6.C26H34FN3O4.C11H20O4.C9H17NO4.ClH/c1-24(38(6)33(43)47-35(3,4)5)31(41)37-30(25(2)45-7)32(42)40-20-11-14-29(40)22-39(21-19-26-15-17-28(36)18-16-26)34(44)46-23-27-12-9-8-10-13-27;1-22(39-5)27(33-29(37)41-31(2,3)4)28(36)35-18-9-12-26(35)20-34(19-17-23-13-15-25(32)16-14-23)30(38)40-21-24-10-7-6-8-11-24;1-19(33-2)24(28)25(31)30-15-6-9-23(30)17-29(16-14-20-10-12-22(27)13-11-20)26(32)34-18-21-7-4-3-5-8-21;1-7(2)8(10(13)14)6-9(12)15-11(3,4)5;1-6(7(11)12)10(5)8(13)14-9(2,3)4;/h8-10,12-13,15-18,24-25,29-30H,11,14,19-23H2,1-7H3,(H,37,41);6-8,10-11,13-16,22,26-27H,9,12,17-21H2,1-5H3,(H,33,37);3-5,7-8,10-13,19,23-24H,6,9,14-18,28H2,1-2H3;7-8H,6H2,1-5H3,(H,13,14);6H,1-5H3,(H,11,12);1H/t24-,25+,29-,30-;22-,26+,27+;19-,23+,24+;8-;6-;/m01100./s1
InChIKeyNODFWHHADXMUDA-MFVVFEQQSA-N
XLogP16.88
TPSA430.67 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002156.03
LogP ≤ 516.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze benzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride with MolForge

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Related Compounds

benzyl N-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[2-(4-fluorophenyl)ethyl-phenylmethoxycarbonylamino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;hydrochloride
CID 161120028
2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid
CID 77445117
tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 89366821
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;4-fluorophenol;(2S)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methyl (2S,4S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;dihydrochloride
CID 159295765
tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-propan-2-ylimidazole-4-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 77445159
(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide
CID 15948559
1-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] 3-O-[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,3-dicarboxylate
CID 24876800
bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;bis[(2S)-3-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl] benzene-1,4-dicarboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[benzoyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dihydrochloride
CID 169430734
N-[2-(4-fluorophenyl)ethyl]-N-[[1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide
CID 77445303
tert-butyl N-[1-[[1-[2-[2-[6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbonyl-[2-(4-fluorophenyl)ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123805427
benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 96554050
benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate
CID 66566828

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride?
The IUPAC name of benzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride (CID 158705287) is benzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride.
What is the SMILES notation for benzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride?
The canonical SMILES for benzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride is CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)O.CO[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1.CO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1.CO[C@H](C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cl.
What is the InChIKey of benzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride?
The InChIKey is NODFWHHADXMUDA-MFVVFEQQSA-N. The full InChI is InChI=1S/C35H49FN4O7.C31H42FN3O6.C26H34FN3O4.C11H20O4.C9H17NO4.ClH/c1-24(38(6)33(43)47-35(3,4)5)31(41)37-30(25(2)45-7)32(42)40-20-11-14-29(40)22-39(21-19-26-15-17-28(36)18-16-26)34(44)46-23-27-12-9-8-10-13-27;1-22(39-5)27(33-29(37)41-31(2,3)4)28(36)35-18-9-12-26(35)20-34(19-17-23-13-15-25(32)16-14-23)30(38)40-21-24-10-7-6-8-11-24;1-19(33-2)24(28)25(31)30-15-6-9-23(30)17-29(16-14-20-10-12-22(27)13-11-20)26(32)34-18-21-7-4-3-5-8-21;1-7(2)8(10(13)14)6-9(12)15-11(3,4)5;1-6(7(11)12)10(5)8(13)14-9(2,3)4;/h8-10,12-13,15-18,24-25,29-30H,11,14,19-23H2,1-7H3,(H,37,41);6-8,10-11,13-16,22,26-27H,9,12,17-21H2,1-5H3,(H,33,37);3-5,7-8,10-13,19,23-24H,6,9,14-18,28H2,1-2H3;7-8H,6H2,1-5H3,(H,13,14);6H,1-5H3,(H,11,12);1H/t24-,25+,29-,30-;22-,26+,27+;19-,23+,24+;8-;6-;/m01100./s1.
What are the key properties of benzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride?
benzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride has a molecular weight of 2156.03 g/mol, XLogP of 16.88, 40 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;benzyl N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid;hydrochloride is sourced from PubChem (CID 158705287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).