(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid

C94H107F3N14O16 — CID 158719901

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N1CCCC(c2ccc(F)cc2)C1.CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc(F)cc2)C1.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(F)cc5)C4)[C@@H]3C(=O)O)ccn2)cc1
InChIInChI=1S/C36H42FN5O6.C35H39FN4O7.C23H26FN5O3/c1-36(2,3)48-35(46)41(21-23-8-14-28(47-5)15-9-23)30-20-24(16-17-39-30)19-29-31(32(43)38-4)42(33(29)44)34(45)40-18-6-7-26(22-40)25-10-12-27(37)13-11-25;1-35(2,3)47-34(45)39(20-22-7-13-27(46-4)14-8-22)29-19-23(15-16-37-29)18-28-30(32(42)43)40(31(28)41)33(44)38-17-5-6-25(21-38)24-9-11-26(36)12-10-24;1-26-21(30)20-18(11-14-8-9-27-19(25)12-14)22(31)29(20)23(32)28-10-2-3-16(13-28)15-4-6-17(24)7-5-15/h8-17,20,26,29,31H,6-7,18-19,21-22H2,1-5H3,(H,38,43);7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H,42,43);4-9,12,16,18,20H,2-3,10-11,13H2,1H3,(H2,25,27)(H,26,30)/t26?,29-,31+;25?,28-,30+;16?,18-,20+/m111/s1
InChIKeyIJUACQIQRIKJTM-FMRRSCRKSA-N
MW1745.97 g/mol
LogP12.83
Rot. Bonds20

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 158719901) has the molecular formula C94H107F3N14O16 and a molecular weight of 1745.97 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID158719901
Molecular FormulaC94H107F3N14O16
Molecular Weight1745.97 g/mol
Exact Mass1744.79
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N1CCCC(c2ccc(F)cc2)C1.CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc(F)cc2)C1.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(F)cc5)C4)[C@@H]3C(=O)O)ccn2)cc1
InChIInChI=1S/C36H42FN5O6.C35H39FN4O7.C23H26FN5O3/c1-36(2,3)48-35(46)41(21-23-8-14-28(47-5)15-9-23)30-20-24(16-17-39-30)19-29-31(32(43)38-4)42(33(29)44)34(45)40-18-6-7-26(22-40)25-10-12-27(37)13-11-25;1-35(2,3)47-34(45)39(20-22-7-13-27(46-4)14-8-22)29-19-23(15-16-37-29)18-28-30(32(42)43)40(31(28)41)33(44)38-17-5-6-25(21-38)24-9-11-26(36)12-10-24;1-26-21(30)20-18(11-14-8-9-27-19(25)12-14)22(31)29(20)23(32)28-10-2-3-16(13-28)15-4-6-17(24)7-5-15/h8-17,20,26,29,31H,6-7,18-19,21-22H2,1-5H3,(H,38,43);7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H,42,43);4-9,12,16,18,20H,2-3,10-11,13H2,1H3,(H2,25,27)(H,26,30)/t26?,29-,31+;25?,28-,30+;16?,18-,20+/m111/s1
InChIKeyIJUACQIQRIKJTM-FMRRSCRKSA-N
XLogP12.83
TPSA359.59 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001745.97
LogP ≤ 512.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-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

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
(4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridin-4-yl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 118292127
(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
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridin-4-yl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 118294576
(2S,3R)-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 122696389
(2S,3S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridin-4-yl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 135153947
(2S,3S)-1-[(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 135153952
(2S,3R)-1-[(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 135154147
(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 139548805
(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 139548874
tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 139548875

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid (CID 158719901) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid is CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N(Cc3ccc(OC)cc3)C(=O)OC(C)(C)C)c2)C(=O)N1C(=O)N1CCCC(c2ccc(F)cc2)C1.CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(c2ccc(F)cc2)C1.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(F)cc5)C4)[C@@H]3C(=O)O)ccn2)cc1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is IJUACQIQRIKJTM-FMRRSCRKSA-N. The full InChI is InChI=1S/C36H42FN5O6.C35H39FN4O7.C23H26FN5O3/c1-36(2,3)48-35(46)41(21-23-8-14-28(47-5)15-9-23)30-20-24(16-17-39-30)19-29-31(32(43)38-4)42(33(29)44)34(45)40-18-6-7-26(22-40)25-10-12-27(37)13-11-25;1-35(2,3)47-34(45)39(20-22-7-13-27(46-4)14-8-22)29-19-23(15-16-37-29)18-28-30(32(42)43)40(31(28)41)33(44)38-17-5-6-25(21-38)24-9-11-26(36)12-10-24;1-26-21(30)20-18(11-14-8-9-27-19(25)12-14)22(31)29(20)23(32)28-10-2-3-16(13-28)15-4-6-17(24)7-5-15/h8-17,20,26,29,31H,6-7,18-19,21-22H2,1-5H3,(H,38,43);7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H,42,43);4-9,12,16,18,20H,2-3,10-11,13H2,1H3,(H2,25,27)(H,26,30)/t26?,29-,31+;25?,28-,30+;16?,18-,20+/m111/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 1745.97 g/mol, XLogP of 12.83, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 158719901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).