(2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide

C169H198F4N28O16S — CID 162053304

IUPAC(2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide
SMILESCC[C@H](NC)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](c3nc4c(-c5cccc(F)c5)cccc4o3)N2C1=O.CC[C@H](NC)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5)cccc4s3)N2C1=O.CC[C@H](NC)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](c3nc4c(-c5ccc(F)cc5)cccc4[nH]3)N2C1=O.CC[C@H](NC)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](c3nc4c(-c5cccc(F)c5)cccc4[nH]3)N2C1=O.CC[C@H](NC)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5F)cccc4[nH]3)N2C1=O
InChIInChI=1S/3C35H39FN6O3.C32H40FN5O4.C32H41N5O3S/c1-3-27(37-2)34(44)39-29-21-41(31(43)19-22-9-5-4-6-10-22)18-17-25-15-16-30(42(25)35(29)45)33-38-28-14-8-13-26(32(28)40-33)23-11-7-12-24(36)20-23;1-3-27(37-2)34(44)39-29-21-41(31(43)20-22-10-5-4-6-11-22)19-18-23-16-17-30(42(23)35(29)45)33-38-28-15-9-13-25(32(28)40-33)24-12-7-8-14-26(24)36;1-3-27(37-2)34(44)39-29-21-41(31(43)20-22-8-5-4-6-9-22)19-18-25-16-17-30(42(25)35(29)45)33-38-28-11-7-10-26(32(28)40-33)23-12-14-24(36)15-13-23;1-5-24(34-4)30(40)35-25-18-37(28(39)16-19(2)3)15-14-22-12-13-26(38(22)32(25)41)31-36-29-23(10-7-11-27(29)42-31)20-8-6-9-21(33)17-20;1-5-24(33-4)30(39)34-25-19-36(28(38)18-20(2)3)17-16-22-14-15-26(37(22)32(25)40)31-35-29-23(12-9-13-27(29)41-31)21-10-7-6-8-11-21/h4-14,20,25,27,29-30,37H,3,15-19,21H2,1-2H3,(H,38,40)(H,39,44);4-15,23,27,29-30,37H,3,16-21H2,1-2H3,(H,38,40)(H,39,44);4-15,25,27,29-30,37H,3,16-21H2,1-2H3,(H,38,40)(H,39,44);6-11,17,19,22,24-26,34H,5,12-16,18H2,1-4H3,(H,35,40);6-13,20,22,24-26,33H,5,14-19H2,1-4H3,(H,34,39)/t25-,27+,29+,30+;23-,27+,29+,30+;25-,27+,29+,30+;2*22-,24+,25+,26+/m11111/s1
InChIKeyYYVJLNHEZVFWTK-FFJPTZOLSA-N
MW2985.68 g/mol
LogP22.26
Rot. Bonds40

About (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide

(2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide (PubChem CID 162053304) has the molecular formula C169H198F4N28O16S and a molecular weight of 2985.68 g/mol. Its IUPAC name is (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide
PubChem CID162053304
Molecular FormulaC169H198F4N28O16S
Molecular Weight2985.68 g/mol
Exact Mass2983.52
IUPAC Name(2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide
SMILESCC[C@H](NC)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](c3nc4c(-c5cccc(F)c5)cccc4o3)N2C1=O.CC[C@H](NC)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5)cccc4s3)N2C1=O.CC[C@H](NC)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](c3nc4c(-c5ccc(F)cc5)cccc4[nH]3)N2C1=O.CC[C@H](NC)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](c3nc4c(-c5cccc(F)c5)cccc4[nH]3)N2C1=O.CC[C@H](NC)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5F)cccc4[nH]3)N2C1=O
InChIInChI=1S/3C35H39FN6O3.C32H40FN5O4.C32H41N5O3S/c1-3-27(37-2)34(44)39-29-21-41(31(43)19-22-9-5-4-6-10-22)18-17-25-15-16-30(42(25)35(29)45)33-38-28-14-8-13-26(32(28)40-33)23-11-7-12-24(36)20-23;1-3-27(37-2)34(44)39-29-21-41(31(43)20-22-10-5-4-6-11-22)19-18-23-16-17-30(42(23)35(29)45)33-38-28-15-9-13-25(32(28)40-33)24-12-7-8-14-26(24)36;1-3-27(37-2)34(44)39-29-21-41(31(43)20-22-8-5-4-6-9-22)19-18-25-16-17-30(42(25)35(29)45)33-38-28-11-7-10-26(32(28)40-33)23-12-14-24(36)15-13-23;1-5-24(34-4)30(40)35-25-18-37(28(39)16-19(2)3)15-14-22-12-13-26(38(22)32(25)41)31-36-29-23(10-7-11-27(29)42-31)20-8-6-9-21(33)17-20;1-5-24(33-4)30(39)34-25-19-36(28(38)18-20(2)3)17-16-22-14-15-26(37(22)32(25)40)31-35-29-23(12-9-13-27(29)41-31)21-10-7-6-8-11-21/h4-14,20,25,27,29-30,37H,3,15-19,21H2,1-2H3,(H,38,40)(H,39,44);4-15,23,27,29-30,37H,3,16-21H2,1-2H3,(H,38,40)(H,39,44);4-15,25,27,29-30,37H,3,16-21H2,1-2H3,(H,38,40)(H,39,44);6-11,17,19,22,24-26,34H,5,12-16,18H2,1-4H3,(H,35,40);6-13,20,22,24-26,33H,5,14-19H2,1-4H3,(H,34,39)/t25-,27+,29+,30+;23-,27+,29+,30+;25-,27+,29+,30+;2*22-,24+,25+,26+/m11111/s1
InChIKeyYYVJLNHEZVFWTK-FFJPTZOLSA-N
XLogP22.26
TPSA533.71 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds40
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002985.68
LogP ≤ 522.26
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Analyze (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide with MolForge

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Related Compounds

methyl N-[(1S)-1-[(2S,4S)-2-[6-[2-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491540
methyl N-[(1S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 118725619
2-[3-[6-[[4-[3-[6-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzothiazol-2-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137507132
1-[1,3-dimethyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propan-2-one;2-[1,3-dimethyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]acetonitrile;phenyl 2-[1,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]acetate;propyl 2-[1,3-dimethyl-2-[3-(3-methyl-1H-benzimidazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]acetate;trifluoromethyl 2-[2-[(E,3E)-3-[1-(cyanomethyl)-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]acetate
CID 157809284
tert-butylbenzene;bis(3,3-dimethylbutan-2-ylbenzene);2,2-dimethyl-1-phenylpropan-1-amine;2-(2,2-dimethyl-1-phenylpropyl)-1H-benzimidazole;2-(2,2-dimethyl-1-phenylpropyl)-1,3-benzothiazole;2-(2,2-dimethyl-1-phenylpropyl)-1,3-benzoxazole;2-(2,2-dimethyl-1-phenylpropyl)-3H-isoindol-1-one;1-(2,2-dimethyl-1-phenylpropyl)pyrrolidine;1-(2,2-dimethyl-1-phenylpropyl)pyrrolidin-2-one;2,2-dimethylpropylbenzene;2-(2,2-dimethylpropyl)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropyl)-3-(trifluoromethyl)benzene;2-[1-(2-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one;2-[1-(3-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one;2-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one
CID 160956842
N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;(2S)-N'-tert-butyl-N-[1-(7-fluoro-3H-indol-2-yl)cyclopropyl]-2-[(4-methylphenyl)sulfonylmethyl]butanediamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide
CID 162165681
N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide
CID 162239141
N-[(3S,6R)-6-(1,3-benzothiazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;(2S)-N'-tert-butyl-N-[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide;(2S)-N'-tert-butyl-N-[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]-2-[(4-methylphenyl)sulfonylamino]pentanediamide;(2S,3R)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-hydroxybutanamide;(2S,3R)-3-hydroxy-N-[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 163603880
(2S,4S)-tert-Butyl 2-(6-(5-(2-((2S,4S)-1-(tert-butoxycarbonyl)-4-methylpyrrolidin-2-yl)-1H-benzo[d]imidazol-6-yl)thieno[3,2-b]thiophen-2-yl)benzo[d]oxazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 53491538
tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67384793
methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 68235070
tert-butyl 4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 76046056

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide?
The IUPAC name of (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide (CID 162053304) is (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide.
What is the SMILES notation for (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide?
The canonical SMILES for (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide is CC[C@H](NC)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](c3nc4c(-c5cccc(F)c5)cccc4o3)N2C1=O.CC[C@H](NC)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5)cccc4s3)N2C1=O.CC[C@H](NC)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](c3nc4c(-c5ccc(F)cc5)cccc4[nH]3)N2C1=O.CC[C@H](NC)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](c3nc4c(-c5cccc(F)c5)cccc4[nH]3)N2C1=O.CC[C@H](NC)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5F)cccc4[nH]3)N2C1=O.
What is the InChIKey of (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide?
The InChIKey is YYVJLNHEZVFWTK-FFJPTZOLSA-N. The full InChI is InChI=1S/3C35H39FN6O3.C32H40FN5O4.C32H41N5O3S/c1-3-27(37-2)34(44)39-29-21-41(31(43)19-22-9-5-4-6-10-22)18-17-25-15-16-30(42(25)35(29)45)33-38-28-14-8-13-26(32(28)40-33)23-11-7-12-24(36)20-23;1-3-27(37-2)34(44)39-29-21-41(31(43)20-22-10-5-4-6-11-22)19-18-23-16-17-30(42(23)35(29)45)33-38-28-15-9-13-25(32(28)40-33)24-12-7-8-14-26(24)36;1-3-27(37-2)34(44)39-29-21-41(31(43)20-22-8-5-4-6-9-22)19-18-25-16-17-30(42(25)35(29)45)33-38-28-11-7-10-26(32(28)40-33)23-12-14-24(36)15-13-23;1-5-24(34-4)30(40)35-25-18-37(28(39)16-19(2)3)15-14-22-12-13-26(38(22)32(25)41)31-36-29-23(10-7-11-27(29)42-31)20-8-6-9-21(33)17-20;1-5-24(33-4)30(39)34-25-19-36(28(38)18-20(2)3)17-16-22-14-15-26(37(22)32(25)40)31-35-29-23(12-9-13-27(29)41-31)21-10-7-6-8-11-21/h4-14,20,25,27,29-30,37H,3,15-19,21H2,1-2H3,(H,38,40)(H,39,44);4-15,23,27,29-30,37H,3,16-21H2,1-2H3,(H,38,40)(H,39,44);4-15,25,27,29-30,37H,3,16-21H2,1-2H3,(H,38,40)(H,39,44);6-11,17,19,22,24-26,34H,5,12-16,18H2,1-4H3,(H,35,40);6-13,20,22,24-26,33H,5,14-19H2,1-4H3,(H,34,39)/t25-,27+,29+,30+;23-,27+,29+,30+;25-,27+,29+,30+;2*22-,24+,25+,26+/m11111/s1.
What are the key properties of (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide?
(2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide has a molecular weight of 2985.68 g/mol, XLogP of 22.26, 40 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-8-[4-(3-fluorophenyl)-1,3-benzoxazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide;(2S)-N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-(4-phenyl-1,3-benzothiazol-2-yl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)butanamide is sourced from PubChem (CID 162053304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).