benzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine

C129H179Br4F5N20O23S — CID 160900759

IUPACbenzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine
SMILESCC(C)[C@H](CC(=O)c1ccc(Br)cc1)C(=O)N1CCOC[C@H]1C(=O)CC(CCCN=C(N)N)C(=O)CF.CC(C)[C@H](CC(=O)c1ccc(Br)cc1)C(=O)N1CC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF.CC(C)[C@H](CC(=O)c1ccc(Br)cc1)C(=O)N1COC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF.CC(C)[C@H](CC(=O)c1ccc(Br)cc1)C(=O)N1CSC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF.CCC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C28H41FN4O5.C26H36BrFN4O5.C25H34BrFN4O5.C25H34BrFN4O4S.C25H34BrFN4O4/c1-3-19(2)22(16-26(36)38-18-20-9-5-4-6-10-20)27(37)33-14-8-12-23(33)24(34)15-21(25(35)17-29)11-7-13-32-28(30)31;1-16(2)20(13-22(33)17-5-7-19(27)8-6-17)25(36)32-10-11-37-15-21(32)23(34)12-18(24(35)14-28)4-3-9-31-26(29)30;2*1-15(2)19(11-21(32)16-5-7-18(26)8-6-16)24(35)31-14-36-13-20(31)22(33)10-17(23(34)12-27)4-3-9-30-25(28)29;1-15(2)19(13-21(32)16-5-7-18(26)8-6-16)24(35)31-11-9-20(31)22(33)12-17(23(34)14-27)4-3-10-30-25(28)29/h4-6,9-10,19,21-23H,3,7-8,11-18H2,1-2H3,(H4,30,31,32);5-8,16,18,20-21H,3-4,9-15H2,1-2H3,(H4,29,30,31);2*5-8,15,17,19-20H,3-4,9-14H2,1-2H3,(H4,28,29,30);5-8,15,17,19-20H,3-4,9-14H2,1-2H3,(H4,28,29,30)/t19?,21-,22+,23+;18?,20-,21-;3*17-,19+,20+/m10111/s1
InChIKeySPLVTQNRYVQAOB-DWHFKEHMSA-N
MW2824.64 g/mol
LogP14.70
Rot. Bonds72

About benzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine

benzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine (PubChem CID 160900759) has the molecular formula C129H179Br4F5N20O23S and a molecular weight of 2824.64 g/mol. Its IUPAC name is benzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine.

Molecular Properties

Compound Namebenzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine
PubChem CID160900759
Molecular FormulaC129H179Br4F5N20O23S
Molecular Weight2824.64 g/mol
Exact Mass2818.98
IUPAC Namebenzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine
SMILESCC(C)[C@H](CC(=O)c1ccc(Br)cc1)C(=O)N1CCOC[C@H]1C(=O)CC(CCCN=C(N)N)C(=O)CF.CC(C)[C@H](CC(=O)c1ccc(Br)cc1)C(=O)N1CC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF.CC(C)[C@H](CC(=O)c1ccc(Br)cc1)C(=O)N1COC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF.CC(C)[C@H](CC(=O)c1ccc(Br)cc1)C(=O)N1CSC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF.CCC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C28H41FN4O5.C26H36BrFN4O5.C25H34BrFN4O5.C25H34BrFN4O4S.C25H34BrFN4O4/c1-3-19(2)22(16-26(36)38-18-20-9-5-4-6-10-20)27(37)33-14-8-12-23(33)24(34)15-21(25(35)17-29)11-7-13-32-28(30)31;1-16(2)20(13-22(33)17-5-7-19(27)8-6-17)25(36)32-10-11-37-15-21(32)23(34)12-18(24(35)14-28)4-3-9-31-26(29)30;2*1-15(2)19(11-21(32)16-5-7-18(26)8-6-16)24(35)31-14-36-13-20(31)22(33)10-17(23(34)12-27)4-3-9-30-25(28)29;1-15(2)19(13-21(32)16-5-7-18(26)8-6-16)24(35)31-11-9-20(31)22(33)12-17(23(34)14-27)4-3-10-30-25(28)29/h4-6,9-10,19,21-23H,3,7-8,11-18H2,1-2H3,(H4,30,31,32);5-8,16,18,20-21H,3-4,9-15H2,1-2H3,(H4,29,30,31);2*5-8,15,17,19-20H,3-4,9-14H2,1-2H3,(H4,28,29,30);5-8,15,17,19-20H,3-4,9-14H2,1-2H3,(H4,28,29,30)/t19?,21-,22+,23+;18?,20-,21-;3*17-,19+,20+/m10111/s1
InChIKeySPLVTQNRYVQAOB-DWHFKEHMSA-N
XLogP14.70
TPSA707.29 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds72
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002824.64
LogP ≤ 514.70
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine with MolForge

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Launch Full Analysis

Related Compounds

2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine
CID 160900760
2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine
CID 157482634
benzyl (3R)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-5-methylhexanoate
CID 158268787
2-[(4R)-6-fluoro-4-[2-[(2S)-1-[(2S)-4-isoquinolin-6-yl-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexyl]guanidine
CID 153027019
benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 161232318
4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 158121165
benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 157080299
benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155560932
benzyl (3R)-4-[(2S)-2-[(3R)-6-(1-aminoethenylamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-3-benzyl-4-oxobutanoate
CID 159483874
4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 158887395
(2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 135315127
(3R)-3-[3-(1-aminoethenylamino)propyl]-5-fluoro-1-[(2S)-1-[(2S)-4-oxo-2-propan-2-yl-4-quinolin-4-ylbutanoyl]pyrrolidin-2-yl]pentane-1,4-dione
CID 161017129

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine?
The IUPAC name of benzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine (CID 160900759) is benzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine.
What is the SMILES notation for benzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine?
The canonical SMILES for benzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine is CC(C)[C@H](CC(=O)c1ccc(Br)cc1)C(=O)N1CCOC[C@H]1C(=O)CC(CCCN=C(N)N)C(=O)CF.CC(C)[C@H](CC(=O)c1ccc(Br)cc1)C(=O)N1CC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF.CC(C)[C@H](CC(=O)c1ccc(Br)cc1)C(=O)N1COC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF.CC(C)[C@H](CC(=O)c1ccc(Br)cc1)C(=O)N1CSC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF.CCC(C)[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF.
What is the InChIKey of benzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine?
The InChIKey is SPLVTQNRYVQAOB-DWHFKEHMSA-N. The full InChI is InChI=1S/C28H41FN4O5.C26H36BrFN4O5.C25H34BrFN4O5.C25H34BrFN4O4S.C25H34BrFN4O4/c1-3-19(2)22(16-26(36)38-18-20-9-5-4-6-10-20)27(37)33-14-8-12-23(33)24(34)15-21(25(35)17-29)11-7-13-32-28(30)31;1-16(2)20(13-22(33)17-5-7-19(27)8-6-17)25(36)32-10-11-37-15-21(32)23(34)12-18(24(35)14-28)4-3-9-31-26(29)30;2*1-15(2)19(11-21(32)16-5-7-18(26)8-6-16)24(35)31-14-36-13-20(31)22(33)10-17(23(34)12-27)4-3-9-30-25(28)29;1-15(2)19(13-21(32)16-5-7-18(26)8-6-16)24(35)31-11-9-20(31)22(33)12-17(23(34)14-27)4-3-10-30-25(28)29/h4-6,9-10,19,21-23H,3,7-8,11-18H2,1-2H3,(H4,30,31,32);5-8,16,18,20-21H,3-4,9-15H2,1-2H3,(H4,29,30,31);2*5-8,15,17,19-20H,3-4,9-14H2,1-2H3,(H4,28,29,30);5-8,15,17,19-20H,3-4,9-14H2,1-2H3,(H4,28,29,30)/t19?,21-,22+,23+;18?,20-,21-;3*17-,19+,20+/m10111/s1.
What are the key properties of benzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine?
benzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine has a molecular weight of 2824.64 g/mol, XLogP of 14.70, 72 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidine-1-carbonyl]-4-methylhexanoate;2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(3S)-4-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]morpholin-3-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4S)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-oxazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine;2-[(4R)-4-[2-[(4R)-3-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]-1,3-thiazolidin-4-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine is sourced from PubChem (CID 160900759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).