(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid

C217H229F6N29O25 — CID 158294853

IUPAC(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid
SMILESCc1c(CC(=O)c2ccc(C3=NCC(C(=O)O)N3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1C.Cc1c(CC(=O)c2ccc(CN3CCC(F)(F)C3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CCC(F)(F)C3)cn2)c1C.Cc1c(CC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1C.Cc1c(CC(=O)c2ccc(CN3CC[C@H]3C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@H]3C(=O)O)cn2)c1C.Cc1c(CC(=O)c2ccc(CNC(CO)CO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CCC(CO)CO)cn2)c1C.Cc1c(CC(=O)c2ccc(CNCCF)cn2)cccc1-c1cccc(NC(=O)c2ccc(CCCCF)cn2)c1C
InChIInChI=1S/C37H37F4N5O2.C37H37N5O6.C37H41N5O4.C36H36N6O5.C36H42N4O6.C34H36F2N4O2/c1-24-28(17-34(47)32-11-9-26(18-42-32)20-45-15-13-36(38,39)22-45)5-3-6-29(24)30-7-4-8-31(25(30)2)44-35(48)33-12-10-27(19-43-33)21-46-16-14-37(40,41)23-46;1-22-26(17-34(43)30-11-9-24(18-38-30)20-41-15-13-32(41)36(45)46)5-3-6-27(22)28-7-4-8-29(23(28)2)40-35(44)31-12-10-25(19-39-31)21-42-16-14-33(42)37(47)48;1-24-28(17-36(45)34-11-9-26(18-38-34)20-41-15-13-29(43)22-41)5-3-6-31(24)32-7-4-8-33(25(32)2)40-37(46)35-12-10-27(19-39-35)21-42-16-14-30(44)23-42;1-21-24(15-33(44)30-12-10-25(17-38-30)34-39-18-32(40-34)36(46)47)5-3-6-27(21)28-7-4-8-29(22(28)2)41-35(45)31-11-9-23(16-37-31)19-42-14-13-26(43)20-42;1-23-28(15-35(45)33-13-12-26(18-38-33)17-37-29(21-43)22-44)5-3-6-30(23)31-7-4-8-32(24(31)2)40-36(46)34-14-11-25(16-39-34)9-10-27(19-41)20-42;1-23-27(19-33(41)31-14-13-26(22-38-31)20-37-18-17-36)8-5-9-28(23)29-10-6-11-30(24(29)2)40-34(42)32-15-12-25(21-39-32)7-3-4-16-35/h3-12,18-19H,13-17,20-23H2,1-2H3,(H,44,48);3-12,18-19,32-33H,13-17,20-21H2,1-2H3,(H,40,44)(H,45,46)(H,47,48);3-12,18-19,29-30,43-44H,13-17,20-23H2,1-2H3,(H,40,46);3-12,16-17,26,32,43H,13-15,18-20H2,1-2H3,(H,39,40)(H,41,45)(H,46,47);3-8,11-14,16,18,27,29,37,41-44H,9-10,15,17,19-22H2,1-2H3,(H,40,46);5-6,8-15,21-22,37H,3-4,7,16-20H2,1-2H3,(H,40,42)/t;32-,33-;29-,30-;26-,32?;;/m.011../s1
InChIKeyGLUCARHBFJWRRJ-WFTBVESQSA-N
MW3757.38 g/mol
LogP30.46
Rot. Bonds72

About (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid

(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid (PubChem CID 158294853) has the molecular formula C217H229F6N29O25 and a molecular weight of 3757.38 g/mol. Its IUPAC name is (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid
PubChem CID158294853
Molecular FormulaC217H229F6N29O25
Molecular Weight3757.38 g/mol
Exact Mass3754.74
IUPAC Name(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid
SMILESCc1c(CC(=O)c2ccc(C3=NCC(C(=O)O)N3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1C.Cc1c(CC(=O)c2ccc(CN3CCC(F)(F)C3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CCC(F)(F)C3)cn2)c1C.Cc1c(CC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1C.Cc1c(CC(=O)c2ccc(CN3CC[C@H]3C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@H]3C(=O)O)cn2)c1C.Cc1c(CC(=O)c2ccc(CNC(CO)CO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CCC(CO)CO)cn2)c1C.Cc1c(CC(=O)c2ccc(CNCCF)cn2)cccc1-c1cccc(NC(=O)c2ccc(CCCCF)cn2)c1C
InChIInChI=1S/C37H37F4N5O2.C37H37N5O6.C37H41N5O4.C36H36N6O5.C36H42N4O6.C34H36F2N4O2/c1-24-28(17-34(47)32-11-9-26(18-42-32)20-45-15-13-36(38,39)22-45)5-3-6-29(24)30-7-4-8-31(25(30)2)44-35(48)33-12-10-27(19-43-33)21-46-16-14-37(40,41)23-46;1-22-26(17-34(43)30-11-9-24(18-38-30)20-41-15-13-32(41)36(45)46)5-3-6-27(22)28-7-4-8-29(23(28)2)40-35(44)31-12-10-25(19-39-31)21-42-16-14-33(42)37(47)48;1-24-28(17-36(45)34-11-9-26(18-38-34)20-41-15-13-29(43)22-41)5-3-6-31(24)32-7-4-8-33(25(32)2)40-37(46)35-12-10-27(19-39-35)21-42-16-14-30(44)23-42;1-21-24(15-33(44)30-12-10-25(17-38-30)34-39-18-32(40-34)36(46)47)5-3-6-27(21)28-7-4-8-29(22(28)2)41-35(45)31-11-9-23(16-37-31)19-42-14-13-26(43)20-42;1-23-28(15-35(45)33-13-12-26(18-38-33)17-37-29(21-43)22-44)5-3-6-30(23)31-7-4-8-32(24(31)2)40-36(46)34-14-11-25(16-39-34)9-10-27(19-41)20-42;1-23-27(19-33(41)31-14-13-26(22-38-31)20-37-18-17-36)8-5-9-28(23)29-10-6-11-30(24(29)2)40-34(42)32-15-12-25(21-39-32)7-3-4-16-35/h3-12,18-19H,13-17,20-23H2,1-2H3,(H,44,48);3-12,18-19,32-33H,13-17,20-21H2,1-2H3,(H,40,44)(H,45,46)(H,47,48);3-12,18-19,29-30,43-44H,13-17,20-23H2,1-2H3,(H,40,46);3-12,16-17,26,32,43H,13-15,18-20H2,1-2H3,(H,39,40)(H,41,45)(H,46,47);3-8,11-14,16,18,27,29,37,41-44H,9-10,15,17,19-22H2,1-2H3,(H,40,46);5-6,8-15,21-22,37H,3-4,7,16-20H2,1-2H3,(H,40,42)/t;32-,33-;29-,30-;26-,32?;;/m.011../s1
InChIKeyGLUCARHBFJWRRJ-WFTBVESQSA-N
XLogP30.46
TPSA756.34 Ų
H-Bond Donors19
H-Bond Acceptors45
Rotatable Bonds72
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003757.38
LogP ≤ 530.46
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid?
The IUPAC name of (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid (CID 158294853) is (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid is Cc1c(CC(=O)c2ccc(C3=NCC(C(=O)O)N3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1C.Cc1c(CC(=O)c2ccc(CN3CCC(F)(F)C3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CCC(F)(F)C3)cn2)c1C.Cc1c(CC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1C.Cc1c(CC(=O)c2ccc(CN3CC[C@H]3C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@H]3C(=O)O)cn2)c1C.Cc1c(CC(=O)c2ccc(CNC(CO)CO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CCC(CO)CO)cn2)c1C.Cc1c(CC(=O)c2ccc(CNCCF)cn2)cccc1-c1cccc(NC(=O)c2ccc(CCCCF)cn2)c1C.
What is the InChIKey of (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid?
The InChIKey is GLUCARHBFJWRRJ-WFTBVESQSA-N. The full InChI is InChI=1S/C37H37F4N5O2.C37H37N5O6.C37H41N5O4.C36H36N6O5.C36H42N4O6.C34H36F2N4O2/c1-24-28(17-34(47)32-11-9-26(18-42-32)20-45-15-13-36(38,39)22-45)5-3-6-29(24)30-7-4-8-31(25(30)2)44-35(48)33-12-10-27(19-43-33)21-46-16-14-37(40,41)23-46;1-22-26(17-34(43)30-11-9-24(18-38-30)20-41-15-13-32(41)36(45)46)5-3-6-27(22)28-7-4-8-29(23(28)2)40-35(44)31-12-10-25(19-39-31)21-42-16-14-33(42)37(47)48;1-24-28(17-36(45)34-11-9-26(18-38-34)20-41-15-13-29(43)22-41)5-3-6-31(24)32-7-4-8-33(25(32)2)40-37(46)35-12-10-27(19-39-35)21-42-16-14-30(44)23-42;1-21-24(15-33(44)30-12-10-25(17-38-30)34-39-18-32(40-34)36(46)47)5-3-6-27(21)28-7-4-8-29(22(28)2)41-35(45)31-11-9-23(16-37-31)19-42-14-13-26(43)20-42;1-23-28(15-35(45)33-13-12-26(18-38-33)17-37-29(21-43)22-44)5-3-6-30(23)31-7-4-8-32(24(31)2)40-36(46)34-14-11-25(16-39-34)9-10-27(19-41)20-42;1-23-27(19-33(41)31-14-13-26(22-38-31)20-37-18-17-36)8-5-9-28(23)29-10-6-11-30(24(29)2)40-34(42)32-15-12-25(21-39-32)7-3-4-16-35/h3-12,18-19H,13-17,20-23H2,1-2H3,(H,44,48);3-12,18-19,32-33H,13-17,20-21H2,1-2H3,(H,40,44)(H,45,46)(H,47,48);3-12,18-19,29-30,43-44H,13-17,20-23H2,1-2H3,(H,40,46);3-12,16-17,26,32,43H,13-15,18-20H2,1-2H3,(H,39,40)(H,41,45)(H,46,47);3-8,11-14,16,18,27,29,37,41-44H,9-10,15,17,19-22H2,1-2H3,(H,40,46);5-6,8-15,21-22,37H,3-4,7,16-20H2,1-2H3,(H,40,42)/t;32-,33-;29-,30-;26-,32?;;/m.011../s1.
What are the key properties of (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid?
(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid has a molecular weight of 3757.38 g/mol, XLogP of 30.46, 72 rotatable bonds, 19 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxyazetidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]azetidine-2-carboxylic acid;5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;N-[3-[3-[2-[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[4-hydroxy-3-(hydroxymethyl)butyl]pyridine-2-carboxamide;5-(4-fluorobutyl)-N-[3-[3-[2-[5-[(2-fluoroethylamino)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;2-[6-[2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 158294853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).