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

C124H179ClF3N11O22 — CID 161120028

IUPACbenzyl 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
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)O)C1CCCCC1.CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1)C1CCCCC1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cl.N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C38H53FN4O6.C34H46FN3O5.C29H38FN3O3.C14H24O4.C9H17NO4.ClH/c1-27(41(5)36(46)49-38(2,3)4)34(44)40-33(30-15-10-7-11-16-30)35(45)43-23-12-17-32(43)25-42(24-22-28-18-20-31(39)21-19-28)37(47)48-26-29-13-8-6-9-14-29;1-34(2,3)43-32(40)36-30(27-13-8-5-9-14-27)31(39)38-21-10-15-29(38)23-37(22-20-25-16-18-28(35)19-17-25)33(41)42-24-26-11-6-4-7-12-26;30-25-15-13-22(14-16-25)17-19-32(29(35)36-21-23-8-3-1-4-9-23)20-26-12-7-18-33(26)28(34)27(31)24-10-5-2-6-11-24;1-14(2,3)18-12(15)9-11(13(16)17)10-7-5-4-6-8-10;1-6(7(11)12)10(5)8(13)14-9(2,3)4;/h6,8-9,13-14,18-21,27,30,32-33H,7,10-12,15-17,22-26H2,1-5H3,(H,40,44);4,6-7,11-12,16-19,27,29-30H,5,8-10,13-15,20-24H2,1-3H3,(H,36,40);1,3-4,8-9,13-16,24,26-27H,2,5-7,10-12,17-21,31H2;10-11H,4-9H2,1-3H3,(H,16,17);6H,1-5H3,(H,11,12);1H/t27-,32-,33-;29-,30-;26-,27-;11-;6-;/m00000./s1
InChIKeyPUGWKRGZIRQNMQ-WPQKFYJVSA-N
MW2268.30 g/mol
LogP22.44
Rot. Bonds37

About 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

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 (PubChem CID 161120028) has the molecular formula C124H179ClF3N11O22 and a molecular weight of 2268.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID161120028
Molecular FormulaC124H179ClF3N11O22
Molecular Weight2268.30 g/mol
Exact Mass2266.29
IUPAC Namebenzyl 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
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)O)C1CCCCC1.CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1)C1CCCCC1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cl.N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C38H53FN4O6.C34H46FN3O5.C29H38FN3O3.C14H24O4.C9H17NO4.ClH/c1-27(41(5)36(46)49-38(2,3)4)34(44)40-33(30-15-10-7-11-16-30)35(45)43-23-12-17-32(43)25-42(24-22-28-18-20-31(39)21-19-28)37(47)48-26-29-13-8-6-9-14-29;1-34(2,3)43-32(40)36-30(27-13-8-5-9-14-27)31(39)38-21-10-15-29(38)23-37(22-20-25-16-18-28(35)19-17-25)33(41)42-24-26-11-6-4-7-12-26;30-25-15-13-22(14-16-25)17-19-32(29(35)36-21-23-8-3-1-4-9-23)20-26-12-7-18-33(26)28(34)27(31)24-10-5-2-6-11-24;1-14(2,3)18-12(15)9-11(13(16)17)10-7-5-4-6-8-10;1-6(7(11)12)10(5)8(13)14-9(2,3)4;/h6,8-9,13-14,18-21,27,30,32-33H,7,10-12,15-17,22-26H2,1-5H3,(H,40,44);4,6-7,11-12,16-19,27,29-30H,5,8-10,13-15,20-24H2,1-3H3,(H,36,40);1,3-4,8-9,13-16,24,26-27H,2,5-7,10-12,17-21,31H2;10-11H,4-9H2,1-3H3,(H,16,17);6H,1-5H3,(H,11,12);1H/t27-,32-,33-;29-,30-;26-,27-;11-;6-;/m00000./s1
InChIKeyPUGWKRGZIRQNMQ-WPQKFYJVSA-N
XLogP22.44
TPSA402.98 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002268.30
LogP ≤ 522.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetate
CID 137443771
tert-butyl N-[(1S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]benzoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclopropyl-2-oxoethyl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-cyclopropyl-2-(methylamino)acetyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide;(2S)-2-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 160652490
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
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
(2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 158385796
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-[(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
(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]ethanone;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-(2-fluorophenyl)-N-methyl-6-[(2S)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]pyridin-2-amine;N-(2-fluorophenyl)-N-methyl-6-[(2S)-pyrrolidin-2-yl]pyridin-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 159090022
benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 143960726

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)C[C@H](C(=O)O)C1CCCCC1.CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1)C1CCCCC1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cl.N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)OCc1ccccc1)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is PUGWKRGZIRQNMQ-WPQKFYJVSA-N. The full InChI is InChI=1S/C38H53FN4O6.C34H46FN3O5.C29H38FN3O3.C14H24O4.C9H17NO4.ClH/c1-27(41(5)36(46)49-38(2,3)4)34(44)40-33(30-15-10-7-11-16-30)35(45)43-23-12-17-32(43)25-42(24-22-28-18-20-31(39)21-19-28)37(47)48-26-29-13-8-6-9-14-29;1-34(2,3)43-32(40)36-30(27-13-8-5-9-14-27)31(39)38-21-10-15-29(38)23-37(22-20-25-16-18-28(35)19-17-25)33(41)42-24-26-11-6-4-7-12-26;30-25-15-13-22(14-16-25)17-19-32(29(35)36-21-23-8-3-1-4-9-23)20-26-12-7-18-33(26)28(34)27(31)24-10-5-2-6-11-24;1-14(2,3)18-12(15)9-11(13(16)17)10-7-5-4-6-8-10;1-6(7(11)12)10(5)8(13)14-9(2,3)4;/h6,8-9,13-14,18-21,27,30,32-33H,7,10-12,15-17,22-26H2,1-5H3,(H,40,44);4,6-7,11-12,16-19,27,29-30H,5,8-10,13-15,20-24H2,1-3H3,(H,36,40);1,3-4,8-9,13-16,24,26-27H,2,5-7,10-12,17-21,31H2;10-11H,4-9H2,1-3H3,(H,16,17);6H,1-5H3,(H,11,12);1H/t27-,32-,33-;29-,30-;26-,27-;11-;6-;/m00000./s1.
What are the key properties of 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?
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 has a molecular weight of 2268.30 g/mol, XLogP of 22.44, 37 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161120028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).