(3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide

C200H222N20O46 — CID 159289550

IUPAC(3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@@H](CCO)C(=O)O)cn4)c3C)c2C)ncc1CC[C@@H](CCO)C(=O)O.COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@@H]5CCOC5=O)cn4)c3C)c2C)ncc1CC[C@@H]1CCOC1=O.COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@@H]5COC(=O)C5)cn4)c3C)c2C)ncc1CC[C@@H]1COC(=O)C1.COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@H](CCO)C(=O)O)cn4)c3C)c2C)ncc1CC[C@H](CCO)C(=O)O.COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@H](CO)CC(=O)O)cn4)c3C)c2C)ncc1CC[C@H](CO)CC(=O)O
InChIInChI=1S/3C40H46N4O10.2C40H42N4O8/c1-23-26(14-35(47)33-16-37(54-4)28(20-42-33)19-41-29(22-46)15-39(50)51)7-5-8-30(23)31-9-6-10-32(24(31)2)44-40(52)34-17-36(53-3)27(18-43-34)12-11-25(21-45)13-38(48)49;2*1-23-26(17-35(47)33-18-37(54-4)28(22-42-33)21-41-32(14-16-46)40(51)52)7-5-8-29(23)30-9-6-10-31(24(30)2)44-38(48)34-19-36(53-3)27(20-43-34)12-11-25(13-15-45)39(49)50;1-23-26(14-35(45)33-16-37(50-4)28(20-42-33)19-41-29-15-39(47)52-22-29)7-5-8-30(23)31-9-6-10-32(24(31)2)44-40(48)34-17-36(49-3)27(18-43-34)12-11-25-13-38(46)51-21-25;1-23-26(17-35(45)33-18-37(50-4)28(22-42-33)21-41-32-14-16-52-40(32)48)7-5-8-29(23)30-9-6-10-31(24(30)2)44-38(46)34-19-36(49-3)27(20-43-34)12-11-25-13-15-51-39(25)47/h5-10,16-18,20,25,29,41,45-46H,11-15,19,21-22H2,1-4H3,(H,44,52)(H,48,49)(H,50,51);2*5-10,18-20,22,25,32,41,45-46H,11-17,21H2,1-4H3,(H,44,48)(H,49,50)(H,51,52);5-10,16-18,20,25,29,41H,11-15,19,21-22H2,1-4H3,(H,44,48);5-10,18-20,22,25,32,41H,11-17,21H2,1-4H3,(H,44,46)/t25-,29-;2*25-,32-;25-,29-;25-,32-/m01001/s1
InChIKeyKZXZRIQXSMLRFB-PGSUJOMWSA-N
MW3642.07 g/mol
LogP23.90
Rot. Bonds88

About (3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide

(3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide (PubChem CID 159289550) has the molecular formula C200H222N20O46 and a molecular weight of 3642.07 g/mol. Its IUPAC name is (3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name(3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide
PubChem CID159289550
Molecular FormulaC200H222N20O46
Molecular Weight3642.07 g/mol
Exact Mass3639.56
IUPAC Name(3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@@H](CCO)C(=O)O)cn4)c3C)c2C)ncc1CC[C@@H](CCO)C(=O)O.COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@@H]5CCOC5=O)cn4)c3C)c2C)ncc1CC[C@@H]1CCOC1=O.COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@@H]5COC(=O)C5)cn4)c3C)c2C)ncc1CC[C@@H]1COC(=O)C1.COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@H](CCO)C(=O)O)cn4)c3C)c2C)ncc1CC[C@H](CCO)C(=O)O.COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@H](CO)CC(=O)O)cn4)c3C)c2C)ncc1CC[C@H](CO)CC(=O)O
InChIInChI=1S/3C40H46N4O10.2C40H42N4O8/c1-23-26(14-35(47)33-16-37(54-4)28(20-42-33)19-41-29(22-46)15-39(50)51)7-5-8-30(23)31-9-6-10-32(24(31)2)44-40(52)34-17-36(53-3)27(18-43-34)12-11-25(21-45)13-38(48)49;2*1-23-26(17-35(47)33-18-37(54-4)28(22-42-33)21-41-32(14-16-46)40(51)52)7-5-8-29(23)30-9-6-10-31(24(30)2)44-38(48)34-19-36(53-3)27(20-43-34)12-11-25(13-15-45)39(49)50;1-23-26(14-35(45)33-16-37(50-4)28(20-42-33)19-41-29-15-39(47)52-22-29)7-5-8-30(23)31-9-6-10-32(24(31)2)44-40(48)34-17-36(49-3)27(18-43-34)12-11-25-13-38(46)51-21-25;1-23-26(17-35(45)33-18-37(50-4)28(22-42-33)21-41-32-14-16-52-40(32)48)7-5-8-29(23)30-9-6-10-31(24(30)2)44-38(46)34-19-36(49-3)27(20-43-34)12-11-25-13-15-51-39(25)47/h5-10,16-18,20,25,29,41,45-46H,11-15,19,21-22H2,1-4H3,(H,44,52)(H,48,49)(H,50,51);2*5-10,18-20,22,25,32,41,45-46H,11-17,21H2,1-4H3,(H,44,48)(H,49,50)(H,51,52);5-10,16-18,20,25,29,41H,11-15,19,21-22H2,1-4H3,(H,44,48);5-10,18-20,22,25,32,41H,11-17,21H2,1-4H3,(H,44,46)/t25-,29-;2*25-,32-;25-,29-;25-,32-/m01001/s1
InChIKeyKZXZRIQXSMLRFB-PGSUJOMWSA-N
XLogP23.90
TPSA962.58 Ų
H-Bond Donors22
H-Bond Acceptors55
Rotatable Bonds88
Heavy Atoms266
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003642.07
LogP ≤ 523.90
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-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

(3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid
CID 157129116
5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
CID 159120946
(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid
CID 157157527
ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate
CID 160779944
diethyl (2R)-2-[2-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]butanedioate
CID 159043116
5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
CID 155385006
2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[(1,2-dicarboxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid
CID 155384973
(2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid
CID 153331977
4-cyclopropyl-N-[3-[3-[2-[4-cyclopropyl-5-[[(3-hydroxycyclobutyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-(3-hydroxycyclobutyl)ethyl]pyridine-2-carboxamide
CID 159237700
(2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 139375139
5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[2-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
CID 157444418
(2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 166042060

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide?
The IUPAC name of (3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide (CID 159289550) is (3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for (3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for (3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide is COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@@H](CCO)C(=O)O)cn4)c3C)c2C)ncc1CC[C@@H](CCO)C(=O)O.COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@@H]5CCOC5=O)cn4)c3C)c2C)ncc1CC[C@@H]1CCOC1=O.COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@@H]5COC(=O)C5)cn4)c3C)c2C)ncc1CC[C@@H]1COC(=O)C1.COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@H](CCO)C(=O)O)cn4)c3C)c2C)ncc1CC[C@H](CCO)C(=O)O.COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@H](CO)CC(=O)O)cn4)c3C)c2C)ncc1CC[C@H](CO)CC(=O)O.
What is the InChIKey of (3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide?
The InChIKey is KZXZRIQXSMLRFB-PGSUJOMWSA-N. The full InChI is InChI=1S/3C40H46N4O10.2C40H42N4O8/c1-23-26(14-35(47)33-16-37(54-4)28(20-42-33)19-41-29(22-46)15-39(50)51)7-5-8-30(23)31-9-6-10-32(24(31)2)44-40(52)34-17-36(53-3)27(18-43-34)12-11-25(21-45)13-38(48)49;2*1-23-26(17-35(47)33-18-37(54-4)28(22-42-33)21-41-32(14-16-46)40(51)52)7-5-8-29(23)30-9-6-10-31(24(30)2)44-38(48)34-19-36(53-3)27(20-43-34)12-11-25(13-15-45)39(49)50;1-23-26(14-35(45)33-16-37(50-4)28(20-42-33)19-41-29-15-39(47)52-22-29)7-5-8-30(23)31-9-6-10-32(24(31)2)44-40(48)34-17-36(49-3)27(18-43-34)12-11-25-13-38(46)51-21-25;1-23-26(17-35(45)33-18-37(50-4)28(22-42-33)21-41-32-14-16-52-40(32)48)7-5-8-29(23)30-9-6-10-31(24(30)2)44-38(46)34-19-36(49-3)27(20-43-34)12-11-25-13-15-51-39(25)47/h5-10,16-18,20,25,29,41,45-46H,11-15,19,21-22H2,1-4H3,(H,44,52)(H,48,49)(H,50,51);2*5-10,18-20,22,25,32,41,45-46H,11-17,21H2,1-4H3,(H,44,48)(H,49,50)(H,51,52);5-10,16-18,20,25,29,41H,11-15,19,21-22H2,1-4H3,(H,44,48);5-10,18-20,22,25,32,41H,11-17,21H2,1-4H3,(H,44,46)/t25-,29-;2*25-,32-;25-,29-;25-,32-/m01001/s1.
What are the key properties of (3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide?
(3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide has a molecular weight of 3642.07 g/mol, XLogP of 23.90, 88 rotatable bonds, 22 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[6-[[3-[3-[2-[5-[[[(2S)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid;(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;(2S)-2-[2-[6-[[3-[3-[2-[5-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]ethyl]-4-hydroxybutanoic acid;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3R)-2-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3R)-2-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide;4-methoxy-N-[3-[3-[2-[4-methoxy-5-[[[(3S)-5-oxooxolan-3-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-5-[2-[(3S)-5-oxooxolan-3-yl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 159289550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).