(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride

C138H187Cl3F4N10O14 — CID 161216106

IUPAC(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride
SMILESCC(=O)N[C@@H](Cc1ccc(O)c(F)c1)[C@H](O)CNC1(c2cccc(C(C)C)c2)CCCCC1.CC(=O)n1ccnc1.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)c(F)c1)[C@H]1CO1.CC(C)c1cccc(C2(N)CCCCC2)c1.CC(C)c1cccc(C2(NC[C@@H](O)[C@@H](N)Cc3cc(F)cc(OCc4ccccc4)c3)CCCCC2)c1.CC(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3ccc(OCc4ccccc4)c(F)c3)NC(=O)OC(C)(C)C)CCCCC2)c1.Cl.Cl.Cl.[H][H]
InChIInChI=1S/C37H49FN2O4.C32H41FN2O2.C27H37FN2O3.C22H26FNO4.C15H23N.C5H6N2O.3ClH.H2/c1-26(2)29-15-12-16-30(23-29)37(19-10-7-11-20-37)39-24-33(41)32(40-35(42)44-36(3,4)5)22-28-17-18-34(31(38)21-28)43-25-27-13-8-6-9-14-27;1-23(2)26-12-9-13-27(19-26)32(14-7-4-8-15-32)35-21-31(36)30(34)18-25-16-28(33)20-29(17-25)37-22-24-10-5-3-6-11-24;1-18(2)21-8-7-9-22(16-21)27(12-5-4-6-13-27)29-17-26(33)24(30-19(3)31)15-20-10-11-25(32)23(28)14-20;1-22(2,3)28-21(25)24-18(20-14-27-20)12-16-9-10-19(17(23)11-16)26-13-15-7-5-4-6-8-15;1-12(2)13-7-6-8-14(11-13)15(16)9-4-3-5-10-15;1-5(8)7-3-2-6-4-7;;;;/h6,8-9,12-18,21,23,26,32-33,39,41H,7,10-11,19-20,22,24-25H2,1-5H3,(H,40,42);3,5-6,9-13,16-17,19-20,23,30-31,35-36H,4,7-8,14-15,18,21-22,34H2,1-2H3;7-11,14,16,18,24,26,29,32-33H,4-6,12-13,15,17H2,1-3H3,(H,30,31);4-11,18,20H,12-14H2,1-3H3,(H,24,25);6-8,11-12H,3-5,9-10,16H2,1-2H3;2-4H,1H3;4*1H/t32-,33+;30-,31+;24-,26+;18-,20+;;;;;;/m0000....../s1
InChIKeyCVGUABPRGFKMQF-GXZHMPTGSA-N
MW2392.42 g/mol
LogP28.72
Rot. Bonds41

About (2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride

(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride (PubChem CID 161216106) has the molecular formula C138H187Cl3F4N10O14 and a molecular weight of 2392.42 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride
PubChem CID161216106
Molecular FormulaC138H187Cl3F4N10O14
Molecular Weight2392.42 g/mol
Exact Mass2389.32
IUPAC Name(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride
SMILESCC(=O)N[C@@H](Cc1ccc(O)c(F)c1)[C@H](O)CNC1(c2cccc(C(C)C)c2)CCCCC1.CC(=O)n1ccnc1.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)c(F)c1)[C@H]1CO1.CC(C)c1cccc(C2(N)CCCCC2)c1.CC(C)c1cccc(C2(NC[C@@H](O)[C@@H](N)Cc3cc(F)cc(OCc4ccccc4)c3)CCCCC2)c1.CC(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3ccc(OCc4ccccc4)c(F)c3)NC(=O)OC(C)(C)C)CCCCC2)c1.Cl.Cl.Cl.[H][H]
InChIInChI=1S/C37H49FN2O4.C32H41FN2O2.C27H37FN2O3.C22H26FNO4.C15H23N.C5H6N2O.3ClH.H2/c1-26(2)29-15-12-16-30(23-29)37(19-10-7-11-20-37)39-24-33(41)32(40-35(42)44-36(3,4)5)22-28-17-18-34(31(38)21-28)43-25-27-13-8-6-9-14-27;1-23(2)26-12-9-13-27(19-26)32(14-7-4-8-15-32)35-21-31(36)30(34)18-25-16-28(33)20-29(17-25)37-22-24-10-5-3-6-11-24;1-18(2)21-8-7-9-22(16-21)27(12-5-4-6-13-27)29-17-26(33)24(30-19(3)31)15-20-10-11-25(32)23(28)14-20;1-22(2,3)28-21(25)24-18(20-14-27-20)12-16-9-10-19(17(23)11-16)26-13-15-7-5-4-6-8-15;1-12(2)13-7-6-8-14(11-13)15(16)9-4-3-5-10-15;1-5(8)7-3-2-6-4-7;;;;/h6,8-9,12-18,21,23,26,32-33,39,41H,7,10-11,19-20,22,24-25H2,1-5H3,(H,40,42);3,5-6,9-13,16-17,19-20,23,30-31,35-36H,4,7-8,14-15,18,21-22,34H2,1-2H3;7-11,14,16,18,24,26,29,32-33H,4-6,12-13,15,17H2,1-3H3,(H,30,31);4-11,18,20H,12-14H2,1-3H3,(H,24,25);6-8,11-12H,3-5,9-10,16H2,1-2H3;2-4H,1H3;4*1H/t32-,33+;30-,31+;24-,26+;18-,20+;;;;;;/m0000....../s1
InChIKeyCVGUABPRGFKMQF-GXZHMPTGSA-N
XLogP28.72
TPSA349.92 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds41
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002392.42
LogP ≤ 528.72
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride 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

tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;methane;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride
CID 159789040
tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate
CID 143117053
tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate;1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropan-1-amine
CID 161402860
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride
CID 68539302
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 68539303
tert-butyl N-[(1S)-2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91566778
tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 58909332
3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 158686958
N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 10343106
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone
CID 161259521
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
CID 158024965

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride?
The IUPAC name of (2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride (CID 161216106) is (2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride.
What is the SMILES notation for (2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride?
The canonical SMILES for (2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride is CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)[C@H](O)CNC1(c2cccc(C(C)C)c2)CCCCC1.CC(=O)n1ccnc1.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)c(F)c1)[C@H]1CO1.CC(C)c1cccc(C2(N)CCCCC2)c1.CC(C)c1cccc(C2(NC[C@@H](O)[C@@H](N)Cc3cc(F)cc(OCc4ccccc4)c3)CCCCC2)c1.CC(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3ccc(OCc4ccccc4)c(F)c3)NC(=O)OC(C)(C)C)CCCCC2)c1.Cl.Cl.Cl.[H][H].
What is the InChIKey of (2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride?
The InChIKey is CVGUABPRGFKMQF-GXZHMPTGSA-N. The full InChI is InChI=1S/C37H49FN2O4.C32H41FN2O2.C27H37FN2O3.C22H26FNO4.C15H23N.C5H6N2O.3ClH.H2/c1-26(2)29-15-12-16-30(23-29)37(19-10-7-11-20-37)39-24-33(41)32(40-35(42)44-36(3,4)5)22-28-17-18-34(31(38)21-28)43-25-27-13-8-6-9-14-27;1-23(2)26-12-9-13-27(19-26)32(14-7-4-8-15-32)35-21-31(36)30(34)18-25-16-28(33)20-29(17-25)37-22-24-10-5-3-6-11-24;1-18(2)21-8-7-9-22(16-21)27(12-5-4-6-13-27)29-17-26(33)24(30-19(3)31)15-20-10-11-25(32)23(28)14-20;1-22(2,3)28-21(25)24-18(20-14-27-20)12-16-9-10-19(17(23)11-16)26-13-15-7-5-4-6-8-15;1-12(2)13-7-6-8-14(11-13)15(16)9-4-3-5-10-15;1-5(8)7-3-2-6-4-7;;;;/h6,8-9,12-18,21,23,26,32-33,39,41H,7,10-11,19-20,22,24-25H2,1-5H3,(H,40,42);3,5-6,9-13,16-17,19-20,23,30-31,35-36H,4,7-8,14-15,18,21-22,34H2,1-2H3;7-11,14,16,18,24,26,29,32-33H,4-6,12-13,15,17H2,1-3H3,(H,30,31);4-11,18,20H,12-14H2,1-3H3,(H,24,25);6-8,11-12H,3-5,9-10,16H2,1-2H3;2-4H,1H3;4*1H/t32-,33+;30-,31+;24-,26+;18-,20+;;;;;;/m0000....../s1.
What are the key properties of (2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride?
(2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride has a molecular weight of 2392.42 g/mol, XLogP of 28.72, 41 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-(3-fluoro-5-phenylmethoxyphenyl)-1-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-ol;tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;1-imidazol-1-ylethanone;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride is sourced from PubChem (CID 161216106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).