4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride

C149H165Cl7F14N16O30 — CID 159096740

IUPAC4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CN)C(F)(F)F)c1.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CC[C@@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC(N)=O.COc1cc(C(=O)CC[C@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC(N)=O.COc1cc(C(=O)O)ccc1OCC(N)=O.Cl.Cl
InChIInChI=1S/C33H36ClF4N3O7.C28H28ClF4N3O5.2C28H31ClFN3O5.C22H26ClF4N3O3.C10H11NO5.2ClH/c1-30(2,3)48-29(44)41-31(4,5)20-15-23(18-7-9-22(35)21(34)13-18)40-27(16-20)32(45,33(36,37)38)12-11-24(42)19-8-10-25(26(14-19)46-6)47-17-28(39)43;1-26(2,35)17-12-20(15-4-6-19(30)18(29)10-15)36-24(13-17)27(39,28(31,32)33)9-8-21(37)16-5-7-22(23(11-16)40-3)41-14-25(34)38;2*1-27(2,32)18-13-21(16-5-7-20(30)19(29)11-16)33-25(14-18)28(3,36)10-9-22(34)17-6-8-23(24(12-17)37-4)38-15-26(31)35;1-19(2,3)33-18(31)30-20(4,5)13-9-16(12-6-7-15(24)14(23)8-12)29-17(10-13)21(32,11-28)22(25,26)27;1-15-8-4-6(10(13)14)2-3-7(8)16-5-9(11)12;;/h7-10,13-16,45H,11-12,17H2,1-6H3,(H2,39,43)(H,41,44);4-7,10-13,39H,8-9,14,35H2,1-3H3,(H2,34,38);2*5-8,11-14,36H,9-10,15,32H2,1-4H3,(H2,31,35);6-10,32H,11,28H2,1-5H3,(H,30,31);2-4H,5H2,1H3,(H2,11,12)(H,13,14);2*1H/t;;2*28-;;;;/m..10..../s1
InChIKeyBIQGTOAEXCIBCT-PTBPAIIRSA-N
MW3174.18 g/mol
LogP26.67
Rot. Bonds55

About 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride

4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride (PubChem CID 159096740) has the molecular formula C149H165Cl7F14N16O30 and a molecular weight of 3174.18 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride.

Molecular Properties

Compound Name4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride
PubChem CID159096740
Molecular FormulaC149H165Cl7F14N16O30
Molecular Weight3174.18 g/mol
Exact Mass3168.95
IUPAC Name4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CN)C(F)(F)F)c1.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CC[C@@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC(N)=O.COc1cc(C(=O)CC[C@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC(N)=O.COc1cc(C(=O)O)ccc1OCC(N)=O.Cl.Cl
InChIInChI=1S/C33H36ClF4N3O7.C28H28ClF4N3O5.2C28H31ClFN3O5.C22H26ClF4N3O3.C10H11NO5.2ClH/c1-30(2,3)48-29(44)41-31(4,5)20-15-23(18-7-9-22(35)21(34)13-18)40-27(16-20)32(45,33(36,37)38)12-11-24(42)19-8-10-25(26(14-19)46-6)47-17-28(39)43;1-26(2,35)17-12-20(15-4-6-19(30)18(29)10-15)36-24(13-17)27(39,28(31,32)33)9-8-21(37)16-5-7-22(23(11-16)40-3)41-14-25(34)38;2*1-27(2,32)18-13-21(16-5-7-20(30)19(29)11-16)33-25(14-18)28(3,36)10-9-22(34)17-6-8-23(24(12-17)37-4)38-15-26(31)35;1-19(2,3)33-18(31)30-20(4,5)13-9-16(12-6-7-15(24)14(23)8-12)29-17(10-13)21(32,11-28)22(25,26)27;1-15-8-4-6(10(13)14)2-3-7(8)16-5-9(11)12;;/h7-10,13-16,45H,11-12,17H2,1-6H3,(H2,39,43)(H,41,44);4-7,10-13,39H,8-9,14,35H2,1-3H3,(H2,34,38);2*5-8,11-14,36H,9-10,15,32H2,1-4H3,(H2,31,35);6-10,32H,11,28H2,1-5H3,(H,30,31);2-4H,5H2,1H3,(H2,11,12)(H,13,14);2*1H/t;;2*28-;;;;/m..10..../s1
InChIKeyBIQGTOAEXCIBCT-PTBPAIIRSA-N
XLogP26.67
TPSA759.67 Ų
H-Bond Donors17
H-Bond Acceptors38
Rotatable Bonds55
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003174.18
LogP ≤ 526.67
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1038

Analyze 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride with MolForge

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Related Compounds

benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-1-hydroxypropan-2-yl]carbamate
CID 117924019
benzyl N-[1-[2-[3-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-1-iodoethyl]carbamate
CID 117924558
benzyl N-[2-[2-[1-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]-2-hydroxypropan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 117924662
Tert-butyl 2-[4-[[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 117924694
N-[(2R)-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopiperidin-3-yl)oxybenzamide
CID 117924736
Ethyl 2-[4-[[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 117924799
benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 117924859
benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-4-yl]propan-2-yl]carbamate
CID 117936544
benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]-1-fluoropropan-2-yl]carbamate
CID 117936565
benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4-pyridinyl]-1-methoxypropan-2-yl]carbamate
CID 117936571
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxypyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopiperidin-3-yl)oxybenzamide
CID 117936659
tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[3-[[4-(2,2-difluoroethoxy)-3-methoxybenzoyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-4-yl]propan-2-yl]carbamate
CID 117936713

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride?
The IUPAC name of 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride (CID 159096740) is 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride.
What is the SMILES notation for 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride?
The canonical SMILES for 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride is CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CN)C(F)(F)F)c1.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCC(N)=O.COc1cc(C(=O)CC[C@@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC(N)=O.COc1cc(C(=O)CC[C@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC(N)=O.COc1cc(C(=O)O)ccc1OCC(N)=O.Cl.Cl.
What is the InChIKey of 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride?
The InChIKey is BIQGTOAEXCIBCT-PTBPAIIRSA-N. The full InChI is InChI=1S/C33H36ClF4N3O7.C28H28ClF4N3O5.2C28H31ClFN3O5.C22H26ClF4N3O3.C10H11NO5.2ClH/c1-30(2,3)48-29(44)41-31(4,5)20-15-23(18-7-9-22(35)21(34)13-18)40-27(16-20)32(45,33(36,37)38)12-11-24(42)19-8-10-25(26(14-19)46-6)47-17-28(39)43;1-26(2,35)17-12-20(15-4-6-19(30)18(29)10-15)36-24(13-17)27(39,28(31,32)33)9-8-21(37)16-5-7-22(23(11-16)40-3)41-14-25(34)38;2*1-27(2,32)18-13-21(16-5-7-20(30)19(29)11-16)33-25(14-18)28(3,36)10-9-22(34)17-6-8-23(24(12-17)37-4)38-15-26(31)35;1-19(2,3)33-18(31)30-20(4,5)13-9-16(12-6-7-15(24)14(23)8-12)29-17(10-13)21(32,11-28)22(25,26)27;1-15-8-4-6(10(13)14)2-3-7(8)16-5-9(11)12;;/h7-10,13-16,45H,11-12,17H2,1-6H3,(H2,39,43)(H,41,44);4-7,10-13,39H,8-9,14,35H2,1-3H3,(H2,34,38);2*5-8,11-14,36H,9-10,15,32H2,1-4H3,(H2,31,35);6-10,32H,11,28H2,1-5H3,(H,30,31);2-4H,5H2,1H3,(H2,11,12)(H,13,14);2*1H/t;;2*28-;;;;/m..10..../s1.
What are the key properties of 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride?
4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride has a molecular weight of 3174.18 g/mol, XLogP of 26.67, 55 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;2-[4-[(4S)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide;tert-butyl N-[2-[2-[5-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;dihydrochloride is sourced from PubChem (CID 159096740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).