N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide

C226H287F8N41O27S3 — CID 159102798

IUPACN-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)CCS(=O)(=O)N[C@@H](CC(=O)N1CCC[C@@H]1c1ccccc1)C(=O)NC(C)c1nc2ccccc2[nH]1.CC(C)CCS(=O)(=O)N[C@@H](CC(=O)N1CCC[C@@H]1c1ccccc1)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1.CC(C)CCS(=O)(=O)N[C@@H](CC(=O)N1CCC[C@@H]1c1ccccc1)C(=O)N[C@H](C)c1nc2ccccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC1C1CC1)NC(=O)C1CC2(C1)CC(F)(F)C2)c1nc2c(F)cccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)C1CC2(C1)CC(F)(F)C2)c1nc2c(F)cccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)N(C)Cc1ccccc1)c1nc2c(F)cccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1nc2c(F)cccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)CCC(C)(C)C)c1nc2ccccc2[nH]1
InChIInChI=1S/C30H39N5O3.C29H34FN5O3.C28H34F3N5O3.C28H35FN6O3.3C28H37N5O4S.C27H34F3N5O3/c1-20(28-33-22-13-8-9-14-23(22)34-28)31-29(38)24(32-26(36)16-17-30(2,3)4)19-27(37)35-18-10-15-25(35)21-11-6-5-7-12-21;1-17-9-6-7-14-35(17)25(36)16-24(33-28(37)21-15-20(21)19-10-4-3-5-11-19)29(38)31-18(2)27-32-23-13-8-12-22(30)26(23)34-27;1-15(24-33-19-5-2-4-18(29)23(19)35-24)32-26(39)20(10-22(37)36-9-3-6-21(36)16-7-8-16)34-25(38)17-11-27(12-17)13-28(30,31)14-27;1-18-10-7-8-15-35(18)24(36)16-23(32-28(38)34(3)17-20-11-5-4-6-12-20)27(37)30-19(2)26-31-22-14-9-13-21(29)25(22)33-26;3*1-19(2)15-17-38(36,37)32-24(18-26(34)33-16-9-14-25(33)21-10-5-4-6-11-21)28(35)29-20(3)27-30-22-12-7-8-13-23(22)31-27;1-15-6-3-4-9-35(15)21(36)10-20(33-24(37)17-11-26(12-17)13-27(29,30)14-26)25(38)31-16(2)23-32-19-8-5-7-18(28)22(19)34-23/h5-9,11-14,20,24-25H,10,15-19H2,1-4H3,(H,31,38)(H,32,36)(H,33,34);3-5,8,10-13,17-18,20-21,24H,6-7,9,14-16H2,1-2H3,(H,31,38)(H,32,34)(H,33,37);2,4-5,15-17,20-21H,3,6-14H2,1H3,(H,32,39)(H,33,35)(H,34,38);4-6,9,11-14,18-19,23H,7-8,10,15-17H2,1-3H3,(H,30,37)(H,31,33)(H,32,38);3*4-8,10-13,19-20,24-25,32H,9,14-18H2,1-3H3,(H,29,35)(H,30,31);5,7-8,15-17,20H,3-4,6,9-14H2,1-2H3,(H,31,38)(H,32,34)(H,33,37)/t20-,24-,25+;17-,18-,20+,21-,24-;15-,20-,21?;18-,19-,23-;20?,24-,25+;20-,24+,25-;20-,24-,25+;15-,16-,20-/m00000100/s1
InChIKeyKDMMEIOOVZGTAV-TZQBYYHTSA-N
MW4258.23 g/mol
LogP32.09
Rot. Bonds73

About N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide

N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 159102798) has the molecular formula C226H287F8N41O27S3 and a molecular weight of 4258.23 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide
PubChem CID159102798
Molecular FormulaC226H287F8N41O27S3
Molecular Weight4258.23 g/mol
Exact Mass4255.14
IUPAC NameN-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)CCS(=O)(=O)N[C@@H](CC(=O)N1CCC[C@@H]1c1ccccc1)C(=O)NC(C)c1nc2ccccc2[nH]1.CC(C)CCS(=O)(=O)N[C@@H](CC(=O)N1CCC[C@@H]1c1ccccc1)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1.CC(C)CCS(=O)(=O)N[C@@H](CC(=O)N1CCC[C@@H]1c1ccccc1)C(=O)N[C@H](C)c1nc2ccccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC1C1CC1)NC(=O)C1CC2(C1)CC(F)(F)C2)c1nc2c(F)cccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)C1CC2(C1)CC(F)(F)C2)c1nc2c(F)cccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)N(C)Cc1ccccc1)c1nc2c(F)cccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1nc2c(F)cccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)CCC(C)(C)C)c1nc2ccccc2[nH]1
InChIInChI=1S/C30H39N5O3.C29H34FN5O3.C28H34F3N5O3.C28H35FN6O3.3C28H37N5O4S.C27H34F3N5O3/c1-20(28-33-22-13-8-9-14-23(22)34-28)31-29(38)24(32-26(36)16-17-30(2,3)4)19-27(37)35-18-10-15-25(35)21-11-6-5-7-12-21;1-17-9-6-7-14-35(17)25(36)16-24(33-28(37)21-15-20(21)19-10-4-3-5-11-19)29(38)31-18(2)27-32-23-13-8-12-22(30)26(23)34-27;1-15(24-33-19-5-2-4-18(29)23(19)35-24)32-26(39)20(10-22(37)36-9-3-6-21(36)16-7-8-16)34-25(38)17-11-27(12-17)13-28(30,31)14-27;1-18-10-7-8-15-35(18)24(36)16-23(32-28(38)34(3)17-20-11-5-4-6-12-20)27(37)30-19(2)26-31-22-14-9-13-21(29)25(22)33-26;3*1-19(2)15-17-38(36,37)32-24(18-26(34)33-16-9-14-25(33)21-10-5-4-6-11-21)28(35)29-20(3)27-30-22-12-7-8-13-23(22)31-27;1-15-6-3-4-9-35(15)21(36)10-20(33-24(37)17-11-26(12-17)13-27(29,30)14-26)25(38)31-16(2)23-32-19-8-5-7-18(28)22(19)34-23/h5-9,11-14,20,24-25H,10,15-19H2,1-4H3,(H,31,38)(H,32,36)(H,33,34);3-5,8,10-13,17-18,20-21,24H,6-7,9,14-16H2,1-2H3,(H,31,38)(H,32,34)(H,33,37);2,4-5,15-17,20-21H,3,6-14H2,1H3,(H,32,39)(H,33,35)(H,34,38);4-6,9,11-14,18-19,23H,7-8,10,15-17H2,1-3H3,(H,30,37)(H,31,33)(H,32,38);3*4-8,10-13,19-20,24-25,32H,9,14-18H2,1-3H3,(H,29,35)(H,30,31);5,7-8,15-17,20H,3-4,6,9-14H2,1-2H3,(H,31,38)(H,32,34)(H,33,37)/t20-,24-,25+;17-,18-,20+,21-,24-;15-,20-,21?;18-,19-,23-;20?,24-,25+;20-,24+,25-;20-,24-,25+;15-,16-,20-/m00000100/s1
InChIKeyKDMMEIOOVZGTAV-TZQBYYHTSA-N
XLogP32.09
TPSA911.97 Ų
H-Bond Donors24
H-Bond Acceptors35
Rotatable Bonds73
Heavy Atoms305
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004258.23
LogP ≤ 532.09
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1035

Analyze N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide with MolForge

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What is the IUPAC name of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide (CID 159102798) is N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide is CC(C)CCS(=O)(=O)N[C@@H](CC(=O)N1CCC[C@@H]1c1ccccc1)C(=O)NC(C)c1nc2ccccc2[nH]1.CC(C)CCS(=O)(=O)N[C@@H](CC(=O)N1CCC[C@@H]1c1ccccc1)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1.CC(C)CCS(=O)(=O)N[C@@H](CC(=O)N1CCC[C@@H]1c1ccccc1)C(=O)N[C@H](C)c1nc2ccccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC1C1CC1)NC(=O)C1CC2(C1)CC(F)(F)C2)c1nc2c(F)cccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)C1CC2(C1)CC(F)(F)C2)c1nc2c(F)cccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)N(C)Cc1ccccc1)c1nc2c(F)cccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1nc2c(F)cccc2[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)CCC(C)(C)C)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is KDMMEIOOVZGTAV-TZQBYYHTSA-N. The full InChI is InChI=1S/C30H39N5O3.C29H34FN5O3.C28H34F3N5O3.C28H35FN6O3.3C28H37N5O4S.C27H34F3N5O3/c1-20(28-33-22-13-8-9-14-23(22)34-28)31-29(38)24(32-26(36)16-17-30(2,3)4)19-27(37)35-18-10-15-25(35)21-11-6-5-7-12-21;1-17-9-6-7-14-35(17)25(36)16-24(33-28(37)21-15-20(21)19-10-4-3-5-11-19)29(38)31-18(2)27-32-23-13-8-12-22(30)26(23)34-27;1-15(24-33-19-5-2-4-18(29)23(19)35-24)32-26(39)20(10-22(37)36-9-3-6-21(36)16-7-8-16)34-25(38)17-11-27(12-17)13-28(30,31)14-27;1-18-10-7-8-15-35(18)24(36)16-23(32-28(38)34(3)17-20-11-5-4-6-12-20)27(37)30-19(2)26-31-22-14-9-13-21(29)25(22)33-26;3*1-19(2)15-17-38(36,37)32-24(18-26(34)33-16-9-14-25(33)21-10-5-4-6-11-21)28(35)29-20(3)27-30-22-12-7-8-13-23(22)31-27;1-15-6-3-4-9-35(15)21(36)10-20(33-24(37)17-11-26(12-17)13-27(29,30)14-26)25(38)31-16(2)23-32-19-8-5-7-18(28)22(19)34-23/h5-9,11-14,20,24-25H,10,15-19H2,1-4H3,(H,31,38)(H,32,36)(H,33,34);3-5,8,10-13,17-18,20-21,24H,6-7,9,14-16H2,1-2H3,(H,31,38)(H,32,34)(H,33,37);2,4-5,15-17,20-21H,3,6-14H2,1H3,(H,32,39)(H,33,35)(H,34,38);4-6,9,11-14,18-19,23H,7-8,10,15-17H2,1-3H3,(H,30,37)(H,31,33)(H,32,38);3*4-8,10-13,19-20,24-25,32H,9,14-18H2,1-3H3,(H,29,35)(H,30,31);5,7-8,15-17,20H,3-4,6,9-14H2,1-2H3,(H,31,38)(H,32,34)(H,33,37)/t20-,24-,25+;17-,18-,20+,21-,24-;15-,20-,21?;18-,19-,23-;20?,24-,25+;20-,24+,25-;20-,24-,25+;15-,16-,20-/m00000100/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide?
N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 4258.23 g/mol, XLogP of 32.09, 73 rotatable bonds, 24 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-4,4-dimethylpentanamide;(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-methylbutylsulfonylamino)-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;(2S)-2-[[benzyl(methyl)carbamoyl]amino]-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;trans-(1S,2S)-N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 159102798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).