(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide

C124H151F6N25O19 — CID 158398775

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCC[C@@H](c2ccccc2)C1.CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc(OC(F)(F)F)cc2)C1.NC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc(OC(F)(F)F)cc2)C1.Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(C4CCCCCCC4)C3)[C@@H]2C(=O)O)ccn1.Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCC[C@@H](c4ccccc4)C3)[C@@H]2C(=O)NCCN2CCOCC2)ccn1
InChIInChI=1S/C28H36N6O4.C25H31N5O3.C24H26F3N5O4.C24H34N4O4.C23H24F3N5O4/c29-24-18-20(8-9-30-24)17-23-25(26(35)31-10-12-32-13-15-38-16-14-32)34(27(23)36)28(37)33-11-4-7-22(19-33)21-5-2-1-3-6-21;1-2-11-28-23(31)22-20(14-17-10-12-27-21(26)15-17)24(32)30(22)25(33)29-13-6-9-19(16-29)18-7-4-3-5-8-18;1-29-21(33)20-18(11-14-8-9-30-19(28)12-14)22(34)32(20)23(35)31-10-2-3-16(13-31)15-4-6-17(7-5-15)36-24(25,26)27;25-20-14-16(10-11-26-20)13-19-21(23(30)31)28(22(19)29)24(32)27-12-6-9-18(15-27)17-7-4-2-1-3-5-8-17;24-23(25,26)35-16-5-3-14(4-6-16)15-2-1-9-30(12-15)22(34)31-19(20(28)32)17(21(31)33)10-13-7-8-29-18(27)11-13/h1-3,5-6,8-9,18,22-23,25H,4,7,10-17,19H2,(H2,29,30)(H,31,35);3-5,7-8,10,12,15,19-20,22H,2,6,9,11,13-14,16H2,1H3,(H2,26,27)(H,28,31);4-9,12,16,18,20H,2-3,10-11,13H2,1H3,(H2,28,30)(H,29,33);10-11,14,17-19,21H,1-9,12-13,15H2,(H2,25,26)(H,30,31);3-8,11,15,17,19H,1-2,9-10,12H2,(H2,27,29)(H2,28,32)/t22-,23-,25+;19-,20-,22+;16?,18-,20+;18?,19-,21+;15?,17-,19+/m11111/s1
InChIKeyGXVQPQPPFFRMPN-XYWPXPHQSA-N
MW2409.72 g/mol
LogP12.45
Rot. Bonds27

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide (PubChem CID 158398775) has the molecular formula C124H151F6N25O19 and a molecular weight of 2409.72 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide
PubChem CID158398775
Molecular FormulaC124H151F6N25O19
Molecular Weight2409.72 g/mol
Exact Mass2408.15
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCC[C@@H](c2ccccc2)C1.CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc(OC(F)(F)F)cc2)C1.NC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc(OC(F)(F)F)cc2)C1.Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(C4CCCCCCC4)C3)[C@@H]2C(=O)O)ccn1.Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCC[C@@H](c4ccccc4)C3)[C@@H]2C(=O)NCCN2CCOCC2)ccn1
InChIInChI=1S/C28H36N6O4.C25H31N5O3.C24H26F3N5O4.C24H34N4O4.C23H24F3N5O4/c29-24-18-20(8-9-30-24)17-23-25(26(35)31-10-12-32-13-15-38-16-14-32)34(27(23)36)28(37)33-11-4-7-22(19-33)21-5-2-1-3-6-21;1-2-11-28-23(31)22-20(14-17-10-12-27-21(26)15-17)24(32)30(22)25(33)29-13-6-9-19(16-29)18-7-4-3-5-8-18;1-29-21(33)20-18(11-14-8-9-30-19(28)12-14)22(34)32(20)23(35)31-10-2-3-16(13-31)15-4-6-17(7-5-15)36-24(25,26)27;25-20-14-16(10-11-26-20)13-19-21(23(30)31)28(22(19)29)24(32)27-12-6-9-18(15-27)17-7-4-2-1-3-5-8-17;24-23(25,26)35-16-5-3-14(4-6-16)15-2-1-9-30(12-15)22(34)31-19(20(28)32)17(21(31)33)10-13-7-8-29-18(27)11-13/h1-3,5-6,8-9,18,22-23,25H,4,7,10-17,19H2,(H2,29,30)(H,31,35);3-5,7-8,10,12,15,19-20,22H,2,6,9,11,13-14,16H2,1H3,(H2,26,27)(H,28,31);4-9,12,16,18,20H,2-3,10-11,13H2,1H3,(H2,28,30)(H,29,33);10-11,14,17-19,21H,1-9,12-13,15H2,(H2,25,26)(H,30,31);3-8,11,15,17,19H,1-2,9-10,12H2,(H2,27,29)(H2,28,32)/t22-,23-,25+;19-,20-,22+;16?,18-,20+;18?,19-,21+;15?,17-,19+/m11111/s1
InChIKeyGXVQPQPPFFRMPN-XYWPXPHQSA-N
XLogP12.45
TPSA596.27 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds27
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002409.72
LogP ≤ 512.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

benzyl(2S,3R)-3-({2-[(tert-butoxycarbonyl)(4-methoxybenzyl)amino]pyridin-4-yl}methyl)-1-{[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl}-4-oxoazetidine-2-carboxylate
CID 118292069
(2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 118292070
(2S,3R)-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid
CID 118292132
3-[[(2S)-3-[2-[2-[2-[[4-[2-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methylpyridin-2-yl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]-2-[4-[(4-methylpyridin-2-yl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 118531166
3-[[(2S)-3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 118531443
3-[[(2S)-5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[(4S)-5-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 118531690
3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 118531702
3-[[5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-[[5-[[2-Carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-4-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxopentanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 123425959
3-[[3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[3-[[2-Carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 123460874
3-[[6-[3-[2-[2-[[4-[2-[2-[3-[[6-[[2-Carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 124000363
3-[[3-[2-[2-[2-[[4-[2-[2-[2-[3-[[2-Carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 124003556
benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylate
CID 155788276

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide (CID 158398775) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide is CCCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCC[C@@H](c2ccccc2)C1.CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc(OC(F)(F)F)cc2)C1.NC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc(OC(F)(F)F)cc2)C1.Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(C4CCCCCCC4)C3)[C@@H]2C(=O)O)ccn1.Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCC[C@@H](c4ccccc4)C3)[C@@H]2C(=O)NCCN2CCOCC2)ccn1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide?
The InChIKey is GXVQPQPPFFRMPN-XYWPXPHQSA-N. The full InChI is InChI=1S/C28H36N6O4.C25H31N5O3.C24H26F3N5O4.C24H34N4O4.C23H24F3N5O4/c29-24-18-20(8-9-30-24)17-23-25(26(35)31-10-12-32-13-15-38-16-14-32)34(27(23)36)28(37)33-11-4-7-22(19-33)21-5-2-1-3-6-21;1-2-11-28-23(31)22-20(14-17-10-12-27-21(26)15-17)24(32)30(22)25(33)29-13-6-9-19(16-29)18-7-4-3-5-8-18;1-29-21(33)20-18(11-14-8-9-30-19(28)12-14)22(34)32(20)23(35)31-10-2-3-16(13-31)15-4-6-17(7-5-15)36-24(25,26)27;25-20-14-16(10-11-26-20)13-19-21(23(30)31)28(22(19)29)24(32)27-12-6-9-18(15-27)17-7-4-2-1-3-5-8-17;24-23(25,26)35-16-5-3-14(4-6-16)15-2-1-9-30(12-15)22(34)31-19(20(28)32)17(21(31)33)10-13-7-8-29-18(27)11-13/h1-3,5-6,8-9,18,22-23,25H,4,7,10-17,19H2,(H2,29,30)(H,31,35);3-5,7-8,10,12,15,19-20,22H,2,6,9,11,13-14,16H2,1H3,(H2,26,27)(H,28,31);4-9,12,16,18,20H,2-3,10-11,13H2,1H3,(H2,28,30)(H,29,33);10-11,14,17-19,21H,1-9,12-13,15H2,(H2,25,26)(H,30,31);3-8,11,15,17,19H,1-2,9-10,12H2,(H2,27,29)(H2,28,32)/t22-,23-,25+;19-,20-,22+;16?,18-,20+;18?,19-,21+;15?,17-,19+/m11111/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide has a molecular weight of 2409.72 g/mol, XLogP of 12.45, 27 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]-N-propylazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide is sourced from PubChem (CID 158398775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).