(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C171H204N16O24S2 — CID 157281825

IUPAC(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCOCC(C)N1CCc2c(ccc(COc3ccccc3-c3cccc(N4CC[C@@]5(C(=O)O)C[C@H]5C4)n3)c2C)C1.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)OCCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.CO[C@@H]1CN(c2nc(-c3cccc(C)c3OCc3ccc4c(c3)[C@@H](C)CN(C3CCOCC3)CC4)cs2)CC[C@@H]1C(=O)O.CO[C@@H]1CN(c2nc(-c3cccc(C)c3OCc3ccc4c(c3)[C@H](C)CN(C3CCOCC3)CC4)cs2)CC[C@@H]1C(=O)O.Cc1cc(CN2CCc3c(ccc(COc4ccccc4-c4cccc(N5CC[C@@]6(C(=O)O)C[C@H]6C5)n4)c3C)C2)no1
InChIInChI=1S/C36H43N3O6.C34H36N4O4.2C34H43N3O5S.C33H39N3O4/c1-23-6-4-7-28(30-8-5-9-33(37-30)39-19-26-18-36(26,35(40)41)32(39)22-42-3)34(23)45-21-25-16-24(2)29-20-38(12-15-44-31(29)17-25)27-10-13-43-14-11-27;1-22-16-27(36-42-22)20-37-14-12-28-23(2)25(11-10-24(28)18-37)21-41-31-8-4-3-6-29(31)30-7-5-9-32(35-30)38-15-13-34(33(39)40)17-26(34)19-38;2*1-22-5-4-6-27(30-21-43-34(35-30)37-14-10-28(33(38)39)31(19-37)40-3)32(22)42-20-24-7-8-25-9-13-36(18-23(2)29(25)17-24)26-11-15-41-16-12-26;1-22(20-39-3)35-15-13-27-23(2)25(12-11-24(27)18-35)21-40-30-9-5-4-7-28(30)29-8-6-10-31(34-29)36-16-14-33(32(37)38)17-26(33)19-36/h4-9,16-17,26-27,32H,10-15,18-22H2,1-3H3,(H,40,41);3-11,16,26H,12-15,17-21H2,1-2H3,(H,39,40);2*4-8,17,21,23,26,28,31H,9-16,18-20H2,1-3H3,(H,38,39);4-12,22,26H,13-21H2,1-3H3,(H,37,38)/t26-,32+,36+;26-,34+;23-,28+,31-;23-,28-,31+;22?,26-,33+/m00100/s1
InChIKeyAZTGMCORAYLFCZ-ITHRJZCISA-N
MW2931.73 g/mol
LogP27.89
Rot. Bonds42

About (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 157281825) has the molecular formula C171H204N16O24S2 and a molecular weight of 2931.73 g/mol. Its IUPAC name is (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID157281825
Molecular FormulaC171H204N16O24S2
Molecular Weight2931.73 g/mol
Exact Mass2929.47
IUPAC Name(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCOCC(C)N1CCc2c(ccc(COc3ccccc3-c3cccc(N4CC[C@@]5(C(=O)O)C[C@H]5C4)n3)c2C)C1.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)OCCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.CO[C@@H]1CN(c2nc(-c3cccc(C)c3OCc3ccc4c(c3)[C@@H](C)CN(C3CCOCC3)CC4)cs2)CC[C@@H]1C(=O)O.CO[C@@H]1CN(c2nc(-c3cccc(C)c3OCc3ccc4c(c3)[C@H](C)CN(C3CCOCC3)CC4)cs2)CC[C@@H]1C(=O)O.Cc1cc(CN2CCc3c(ccc(COc4ccccc4-c4cccc(N5CC[C@@]6(C(=O)O)C[C@H]6C5)n4)c3C)C2)no1
InChIInChI=1S/C36H43N3O6.C34H36N4O4.2C34H43N3O5S.C33H39N3O4/c1-23-6-4-7-28(30-8-5-9-33(37-30)39-19-26-18-36(26,35(40)41)32(39)22-42-3)34(23)45-21-25-16-24(2)29-20-38(12-15-44-31(29)17-25)27-10-13-43-14-11-27;1-22-16-27(36-42-22)20-37-14-12-28-23(2)25(11-10-24(28)18-37)21-41-31-8-4-3-6-29(31)30-7-5-9-32(35-30)38-15-13-34(33(39)40)17-26(34)19-38;2*1-22-5-4-6-27(30-21-43-34(35-30)37-14-10-28(33(38)39)31(19-37)40-3)32(22)42-20-24-7-8-25-9-13-36(18-23(2)29(25)17-24)26-11-15-41-16-12-26;1-22(20-39-3)35-15-13-27-23(2)25(12-11-24(27)18-35)21-40-30-9-5-4-7-28(30)29-8-6-10-31(34-29)36-16-14-33(32(37)38)17-26(33)19-36/h4-9,16-17,26-27,32H,10-15,18-22H2,1-3H3,(H,40,41);3-11,16,26H,12-15,17-21H2,1-2H3,(H,39,40);2*4-8,17,21,23,26,28,31H,9-16,18-20H2,1-3H3,(H,38,39);4-12,22,26H,13-21H2,1-3H3,(H,37,38)/t26-,32+,36+;26-,34+;23-,28+,31-;23-,28-,31+;22?,26-,33+/m00100/s1
InChIKeyAZTGMCORAYLFCZ-ITHRJZCISA-N
XLogP27.89
TPSA429.37 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds42
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002931.73
LogP ≤ 527.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Analyze (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 157281825) is (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is COCC(C)N1CCc2c(ccc(COc3ccccc3-c3cccc(N4CC[C@@]5(C(=O)O)C[C@H]5C4)n3)c2C)C1.COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)OCCN(C3CCOCC3)C4)n2)C[C@@H]2C[C@@]21C(=O)O.CO[C@@H]1CN(c2nc(-c3cccc(C)c3OCc3ccc4c(c3)[C@@H](C)CN(C3CCOCC3)CC4)cs2)CC[C@@H]1C(=O)O.CO[C@@H]1CN(c2nc(-c3cccc(C)c3OCc3ccc4c(c3)[C@H](C)CN(C3CCOCC3)CC4)cs2)CC[C@@H]1C(=O)O.Cc1cc(CN2CCc3c(ccc(COc4ccccc4-c4cccc(N5CC[C@@]6(C(=O)O)C[C@H]6C5)n4)c3C)C2)no1.
What is the InChIKey of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is AZTGMCORAYLFCZ-ITHRJZCISA-N. The full InChI is InChI=1S/C36H43N3O6.C34H36N4O4.2C34H43N3O5S.C33H39N3O4/c1-23-6-4-7-28(30-8-5-9-33(37-30)39-19-26-18-36(26,35(40)41)32(39)22-42-3)34(23)45-21-25-16-24(2)29-20-38(12-15-44-31(29)17-25)27-10-13-43-14-11-27;1-22-16-27(36-42-22)20-37-14-12-28-23(2)25(11-10-24(28)18-37)21-41-31-8-4-3-6-29(31)30-7-5-9-32(35-30)38-15-13-34(33(39)40)17-26(34)19-38;2*1-22-5-4-6-27(30-21-43-34(35-30)37-14-10-28(33(38)39)31(19-37)40-3)32(22)42-20-24-7-8-25-9-13-36(18-23(2)29(25)17-24)26-11-15-41-16-12-26;1-22(20-39-3)35-15-13-27-23(2)25(12-11-24(27)18-35)21-40-30-9-5-4-7-28(30)29-8-6-10-31(34-29)36-16-14-33(32(37)38)17-26(33)19-36/h4-9,16-17,26-27,32H,10-15,18-22H2,1-3H3,(H,40,41);3-11,16,26H,12-15,17-21H2,1-2H3,(H,39,40);2*4-8,17,21,23,26,28,31H,9-16,18-20H2,1-3H3,(H,38,39);4-12,22,26H,13-21H2,1-3H3,(H,37,38)/t26-,32+,36+;26-,34+;23-,28+,31-;23-,28-,31+;22?,26-,33+/m00100/s1.
What are the key properties of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid has a molecular weight of 2931.73 g/mol, XLogP of 27.89, 42 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[6-methyl-4-(oxan-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid;(1R,6S)-3-[6-[2-[[2-(1-methoxypropan-2-yl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(1R,6S)-3-[6-[2-[[5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 157281825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).