acetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide

C206H234F10N18O33S2 — CID 157069912

IUPACacetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide
SMILESCC(=O)O.CC(C)(C)NC(=O)C[C@H](N)C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F.CC(C)(C)OC(=O)C[C@@H](CC(N)=O)C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F.CC1(NC(=O)C[C@H](CC(=O)CCc2ccc(F)cc2)C(=O)NCCCC(=O)c2cc(-c3ccccc3F)ccc2F)CC1.CC1(NC(=O)C[C@H](CC(=O)CCc2ccc(F)cc2)C(=O)NCCCC(=O)c2cccc(-c3ccccc3)c2)CC1.Cc1cc(C(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCCC(=O)c2cccc(C3=NCC=C3)c2)no1.Cc1ccc(S(=O)(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCCC(=O)c2cccc(C3=NCC=C3)c2)cc1.Cc1ccc(S(=O)(=O)C[C@@H](CC(N)=O)C(=O)NCCCC(=O)c2cc(-c3ccccc3F)ccc2F)cc1
InChIInChI=1S/C34H35F3N2O4.C34H37FN2O4.C30H37N3O5S.C28H28F2N2O5S.C28H34N4O5.C26H30F2N2O5.C24H29F2N3O3.C2H4O2/c1-34(16-17-34)39-32(42)21-24(19-26(40)14-10-22-8-12-25(35)13-9-22)33(43)38-18-4-7-31(41)28-20-23(11-15-30(28)37)27-5-2-3-6-29(27)36;1-34(18-19-34)37-32(40)23-28(22-30(38)17-14-24-12-15-29(35)16-13-24)33(41)36-20-6-11-31(39)27-10-5-9-26(21-27)25-7-3-2-4-8-25;1-21-12-14-25(15-13-21)39(37,38)20-24(19-28(35)33-30(2,3)4)29(36)32-17-7-11-27(34)23-9-5-8-22(18-23)26-10-6-16-31-26;1-18-8-11-21(12-9-18)38(36,37)17-20(16-27(31)34)28(35)32-14-4-7-26(33)23-15-19(10-13-25(23)30)22-5-2-3-6-24(22)29;1-18-14-23(32-37-18)25(34)16-21(17-26(35)31-28(2,3)4)27(36)30-13-7-11-24(33)20-9-5-8-19(15-20)22-10-6-12-29-22;1-26(2,3)35-24(33)15-17(14-23(29)32)25(34)30-12-6-9-22(31)19-13-16(10-11-21(19)28)18-7-4-5-8-20(18)27;1-24(2,3)29-22(31)14-20(27)23(32)28-12-6-9-21(30)17-13-15(10-11-19(17)26)16-7-4-5-8-18(16)25;1-2(3)4/h2-3,5-6,8-9,11-13,15,20,24H,4,7,10,14,16-19,21H2,1H3,(H,38,43)(H,39,42);2-5,7-10,12-13,15-16,21,28H,6,11,14,17-20,22-23H2,1H3,(H,36,41)(H,37,40);5-6,8-10,12-15,18,24H,7,11,16-17,19-20H2,1-4H3,(H,32,36)(H,33,35);2-3,5-6,8-13,15,20H,4,7,14,16-17H2,1H3,(H2,31,34)(H,32,35);5-6,8-10,14-15,21H,7,11-13,16-17H2,1-4H3,(H,30,36)(H,31,35);4-5,7-8,10-11,13,17H,6,9,12,14-15H2,1-3H3,(H2,29,32)(H,30,34);4-5,7-8,10-11,13,20H,6,9,12,14,27H2,1-3H3,(H,28,32)(H,29,31);1H3,(H,3,4)/t24-;28-;24-;20-;21-;17-;20-;/m0011010./s1
InChIKeyCTBSENYMNDCIHI-RPECDLHNSA-N
MW3744.34 g/mol
LogP30.75
Rot. Bonds86

About acetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide

acetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide (PubChem CID 157069912) has the molecular formula C206H234F10N18O33S2 and a molecular weight of 3744.34 g/mol. Its IUPAC name is acetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide.

Molecular Properties

Compound Nameacetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide
PubChem CID157069912
Molecular FormulaC206H234F10N18O33S2
Molecular Weight3744.34 g/mol
Exact Mass3741.65
IUPAC Nameacetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide
SMILESCC(=O)O.CC(C)(C)NC(=O)C[C@H](N)C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F.CC(C)(C)OC(=O)C[C@@H](CC(N)=O)C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F.CC1(NC(=O)C[C@H](CC(=O)CCc2ccc(F)cc2)C(=O)NCCCC(=O)c2cc(-c3ccccc3F)ccc2F)CC1.CC1(NC(=O)C[C@H](CC(=O)CCc2ccc(F)cc2)C(=O)NCCCC(=O)c2cccc(-c3ccccc3)c2)CC1.Cc1cc(C(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCCC(=O)c2cccc(C3=NCC=C3)c2)no1.Cc1ccc(S(=O)(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCCC(=O)c2cccc(C3=NCC=C3)c2)cc1.Cc1ccc(S(=O)(=O)C[C@@H](CC(N)=O)C(=O)NCCCC(=O)c2cc(-c3ccccc3F)ccc2F)cc1
InChIInChI=1S/C34H35F3N2O4.C34H37FN2O4.C30H37N3O5S.C28H28F2N2O5S.C28H34N4O5.C26H30F2N2O5.C24H29F2N3O3.C2H4O2/c1-34(16-17-34)39-32(42)21-24(19-26(40)14-10-22-8-12-25(35)13-9-22)33(43)38-18-4-7-31(41)28-20-23(11-15-30(28)37)27-5-2-3-6-29(27)36;1-34(18-19-34)37-32(40)23-28(22-30(38)17-14-24-12-15-29(35)16-13-24)33(41)36-20-6-11-31(39)27-10-5-9-26(21-27)25-7-3-2-4-8-25;1-21-12-14-25(15-13-21)39(37,38)20-24(19-28(35)33-30(2,3)4)29(36)32-17-7-11-27(34)23-9-5-8-22(18-23)26-10-6-16-31-26;1-18-8-11-21(12-9-18)38(36,37)17-20(16-27(31)34)28(35)32-14-4-7-26(33)23-15-19(10-13-25(23)30)22-5-2-3-6-24(22)29;1-18-14-23(32-37-18)25(34)16-21(17-26(35)31-28(2,3)4)27(36)30-13-7-11-24(33)20-9-5-8-19(15-20)22-10-6-12-29-22;1-26(2,3)35-24(33)15-17(14-23(29)32)25(34)30-12-6-9-22(31)19-13-16(10-11-21(19)28)18-7-4-5-8-20(18)27;1-24(2,3)29-22(31)14-20(27)23(32)28-12-6-9-21(30)17-13-15(10-11-19(17)26)16-7-4-5-8-18(16)25;1-2(3)4/h2-3,5-6,8-9,11-13,15,20,24H,4,7,10,14,16-19,21H2,1H3,(H,38,43)(H,39,42);2-5,7-10,12-13,15-16,21,28H,6,11,14,17-20,22-23H2,1H3,(H,36,41)(H,37,40);5-6,8-10,12-15,18,24H,7,11,16-17,19-20H2,1-4H3,(H,32,36)(H,33,35);2-3,5-6,8-13,15,20H,4,7,14,16-17H2,1H3,(H2,31,34)(H,32,35);5-6,8-10,14-15,21H,7,11-13,16-17H2,1-4H3,(H,30,36)(H,31,35);4-5,7-8,10-11,13,17H,6,9,12,14-15H2,1-3H3,(H2,29,32)(H,30,34);4-5,7-8,10-11,13,20H,6,9,12,14,27H2,1-3H3,(H,28,32)(H,29,31);1H3,(H,3,4)/t24-;28-;24-;20-;21-;17-;20-;/m0011010./s1
InChIKeyCTBSENYMNDCIHI-RPECDLHNSA-N
XLogP30.75
TPSA814.73 Ų
H-Bond Donors16
H-Bond Acceptors36
Rotatable Bonds86
Heavy Atoms269
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003744.34
LogP ≤ 530.75
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1036

Analyze acetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide?
The IUPAC name of acetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide (CID 157069912) is acetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide.
What is the SMILES notation for acetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide?
The canonical SMILES for acetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide is CC(=O)O.CC(C)(C)NC(=O)C[C@H](N)C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F.CC(C)(C)OC(=O)C[C@@H](CC(N)=O)C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F.CC1(NC(=O)C[C@H](CC(=O)CCc2ccc(F)cc2)C(=O)NCCCC(=O)c2cc(-c3ccccc3F)ccc2F)CC1.CC1(NC(=O)C[C@H](CC(=O)CCc2ccc(F)cc2)C(=O)NCCCC(=O)c2cccc(-c3ccccc3)c2)CC1.Cc1cc(C(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCCC(=O)c2cccc(C3=NCC=C3)c2)no1.Cc1ccc(S(=O)(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCCC(=O)c2cccc(C3=NCC=C3)c2)cc1.Cc1ccc(S(=O)(=O)C[C@@H](CC(N)=O)C(=O)NCCCC(=O)c2cc(-c3ccccc3F)ccc2F)cc1.
What is the InChIKey of acetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide?
The InChIKey is CTBSENYMNDCIHI-RPECDLHNSA-N. The full InChI is InChI=1S/C34H35F3N2O4.C34H37FN2O4.C30H37N3O5S.C28H28F2N2O5S.C28H34N4O5.C26H30F2N2O5.C24H29F2N3O3.C2H4O2/c1-34(16-17-34)39-32(42)21-24(19-26(40)14-10-22-8-12-25(35)13-9-22)33(43)38-18-4-7-31(41)28-20-23(11-15-30(28)37)27-5-2-3-6-29(27)36;1-34(18-19-34)37-32(40)23-28(22-30(38)17-14-24-12-15-29(35)16-13-24)33(41)36-20-6-11-31(39)27-10-5-9-26(21-27)25-7-3-2-4-8-25;1-21-12-14-25(15-13-21)39(37,38)20-24(19-28(35)33-30(2,3)4)29(36)32-17-7-11-27(34)23-9-5-8-22(18-23)26-10-6-16-31-26;1-18-8-11-21(12-9-18)38(36,37)17-20(16-27(31)34)28(35)32-14-4-7-26(33)23-15-19(10-13-25(23)30)22-5-2-3-6-24(22)29;1-18-14-23(32-37-18)25(34)16-21(17-26(35)31-28(2,3)4)27(36)30-13-7-11-24(33)20-9-5-8-19(15-20)22-10-6-12-29-22;1-26(2,3)35-24(33)15-17(14-23(29)32)25(34)30-12-6-9-22(31)19-13-16(10-11-21(19)28)18-7-4-5-8-20(18)27;1-24(2,3)29-22(31)14-20(27)23(32)28-12-6-9-21(30)17-13-15(10-11-19(17)26)16-7-4-5-8-18(16)25;1-2(3)4/h2-3,5-6,8-9,11-13,15,20,24H,4,7,10,14,16-19,21H2,1H3,(H,38,43)(H,39,42);2-5,7-10,12-13,15-16,21,28H,6,11,14,17-20,22-23H2,1H3,(H,36,41)(H,37,40);5-6,8-10,12-15,18,24H,7,11,16-17,19-20H2,1-4H3,(H,32,36)(H,33,35);2-3,5-6,8-13,15,20H,4,7,14,16-17H2,1H3,(H2,31,34)(H,32,35);5-6,8-10,14-15,21H,7,11-13,16-17H2,1-4H3,(H,30,36)(H,31,35);4-5,7-8,10-11,13,17H,6,9,12,14-15H2,1-3H3,(H2,29,32)(H,30,34);4-5,7-8,10-11,13,20H,6,9,12,14,27H2,1-3H3,(H,28,32)(H,29,31);1H3,(H,3,4)/t24-;28-;24-;20-;21-;17-;20-;/m0011010./s1.
What are the key properties of acetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide?
acetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide has a molecular weight of 3744.34 g/mol, XLogP of 30.75, 86 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-2-amino-N'-tert-butyl-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]butanediamide;tert-butyl (3R)-5-amino-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-[3-(2H-pyrrol-5-yl)phenyl]butyl]butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)butanediamide;(2S)-N-[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;(2S)-2-[4-(4-fluorophenyl)-2-oxobutyl]-N'-(1-methylcyclopropyl)-N-[4-oxo-4-(3-phenylphenyl)butyl]butanediamide is sourced from PubChem (CID 157069912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).