[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate

C195H229F3N10O32 — CID 164978555

IUPAC[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cnc(OC)cc1-c1ccc(C(=O)Oc2cccc(C(C3CC3)[C@H](C)C(C)=O)c2)cc1CN(C(C)C)C(C)C.COc1cc(-c2cc(F)c(OC(=O)c3cccc(C(C4CC4)[C@H](C)C(C)=O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(C)=O)c3)cc2CN(C)C(C)(C)CO)ccn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)c(C)c2)c(C(=O)N(CCO)CCO)cn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)c(C)c2)c(C(=O)NCCO)cn1.COc1ccc(F)c(C2CCC(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)CC2)c1
InChIInChI=1S/C36H44N2O6.C34H40F2N2O4.C33H38N2O7.C33H40N2O5.C31H34N2O6.C28H33FO4/c1-21(2)38(22(3)4)20-28-16-27(14-15-30(28)31-18-33(42-7)37-19-32(31)36(41)43-8)35(40)44-29-11-9-10-26(17-29)34(25-12-13-25)23(5)24(6)39;1-19(2)38(20(3)4)18-26-14-31(29(35)15-27(26)28-16-32(41-7)37-17-30(28)36)42-34(40)25-10-8-9-24(13-25)33(23-11-12-23)21(5)22(6)39;1-20-16-24(28-18-30(41-4)34-19-29(28)32(39)35(12-14-36)13-15-37)10-11-27(20)33(40)42-26-7-5-6-25(17-26)31(23-8-9-23)21(2)22(3)38;1-21(22(2)37)31(23-10-11-23)25-8-7-9-28(17-25)40-32(38)26-12-13-29(24-14-15-34-30(18-24)39-6)27(16-26)19-35(5)33(3,4)20-36;1-18-14-22(26-16-28(38-4)33-17-27(26)30(36)32-12-13-34)10-11-25(18)31(37)39-24-7-5-6-23(15-24)29(21-8-9-21)19(2)20(3)35;1-17(18(2)30)27(20-9-10-20)22-5-4-6-24(15-22)33-28(31)21-11-7-19(8-12-21)25-16-23(32-3)13-14-26(25)29/h9-11,14-19,21-23,25,34H,12-13,20H2,1-8H3;8-10,13-17,19-21,23,33H,11-12,18H2,1-7H3;5-7,10-11,16-19,21,23,31,36-37H,8-9,12-15H2,1-4H3;7-9,12-18,21,23,31,36H,10-11,19-20H2,1-6H3;5-7,10-11,14-17,19,21,29,34H,8-9,12-13H2,1-4H3,(H,32,36);4-6,13-17,19-21,27H,7-12H2,1-3H3/t23-,34?;21-,33?;21-,31+;21-,31?;19-,29+;17-,19?,21?,27+/m111111/s1
InChIKeyFDFDQDAMLZIIQQ-MSPGBIEWSA-N
MW3282.01 g/mol
LogP36.18
Rot. Bonds69

About [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate

[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate (PubChem CID 164978555) has the molecular formula C195H229F3N10O32 and a molecular weight of 3282.01 g/mol. Its IUPAC name is [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate
PubChem CID164978555
Molecular FormulaC195H229F3N10O32
Molecular Weight3282.01 g/mol
Exact Mass3279.66
IUPAC Name[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cnc(OC)cc1-c1ccc(C(=O)Oc2cccc(C(C3CC3)[C@H](C)C(C)=O)c2)cc1CN(C(C)C)C(C)C.COc1cc(-c2cc(F)c(OC(=O)c3cccc(C(C4CC4)[C@H](C)C(C)=O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(C)=O)c3)cc2CN(C)C(C)(C)CO)ccn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)c(C)c2)c(C(=O)N(CCO)CCO)cn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)c(C)c2)c(C(=O)NCCO)cn1.COc1ccc(F)c(C2CCC(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)CC2)c1
InChIInChI=1S/C36H44N2O6.C34H40F2N2O4.C33H38N2O7.C33H40N2O5.C31H34N2O6.C28H33FO4/c1-21(2)38(22(3)4)20-28-16-27(14-15-30(28)31-18-33(42-7)37-19-32(31)36(41)43-8)35(40)44-29-11-9-10-26(17-29)34(25-12-13-25)23(5)24(6)39;1-19(2)38(20(3)4)18-26-14-31(29(35)15-27(26)28-16-32(41-7)37-17-30(28)36)42-34(40)25-10-8-9-24(13-25)33(23-11-12-23)21(5)22(6)39;1-20-16-24(28-18-30(41-4)34-19-29(28)32(39)35(12-14-36)13-15-37)10-11-27(20)33(40)42-26-7-5-6-25(17-26)31(23-8-9-23)21(2)22(3)38;1-21(22(2)37)31(23-10-11-23)25-8-7-9-28(17-25)40-32(38)26-12-13-29(24-14-15-34-30(18-24)39-6)27(16-26)19-35(5)33(3,4)20-36;1-18-14-22(26-16-28(38-4)33-17-27(26)30(36)32-12-13-34)10-11-25(18)31(37)39-24-7-5-6-23(15-24)29(21-8-9-21)19(2)20(3)35;1-17(18(2)30)27(20-9-10-20)22-5-4-6-24(15-22)33-28(31)21-11-7-19(8-12-21)25-16-23(32-3)13-14-26(25)29/h9-11,14-19,21-23,25,34H,12-13,20H2,1-8H3;8-10,13-17,19-21,23,33H,11-12,18H2,1-7H3;5-7,10-11,16-19,21,23,31,36-37H,8-9,12-15H2,1-4H3;7-9,12-18,21,23,31,36H,10-11,19-20H2,1-6H3;5-7,10-11,14-17,19,21,29,34H,8-9,12-13H2,1-4H3,(H,32,36);4-6,13-17,19-21,27H,7-12H2,1-3H3/t23-,34?;21-,33?;21-,31+;21-,31?;19-,29+;17-,19?,21?,27+/m111111/s1
InChIKeyFDFDQDAMLZIIQQ-MSPGBIEWSA-N
XLogP36.18
TPSA546.40 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds69
Heavy Atoms240
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003282.01
LogP ≤ 536.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate?
The IUPAC name of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate (CID 164978555) is [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate.
What is the SMILES notation for [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate?
The canonical SMILES for [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate is COC(=O)c1cnc(OC)cc1-c1ccc(C(=O)Oc2cccc(C(C3CC3)[C@H](C)C(C)=O)c2)cc1CN(C(C)C)C(C)C.COc1cc(-c2cc(F)c(OC(=O)c3cccc(C(C4CC4)[C@H](C)C(C)=O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(C)=O)c3)cc2CN(C)C(C)(C)CO)ccn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)c(C)c2)c(C(=O)N(CCO)CCO)cn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)c(C)c2)c(C(=O)NCCO)cn1.COc1ccc(F)c(C2CCC(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)CC2)c1.
What is the InChIKey of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate?
The InChIKey is FDFDQDAMLZIIQQ-MSPGBIEWSA-N. The full InChI is InChI=1S/C36H44N2O6.C34H40F2N2O4.C33H38N2O7.C33H40N2O5.C31H34N2O6.C28H33FO4/c1-21(2)38(22(3)4)20-28-16-27(14-15-30(28)31-18-33(42-7)37-19-32(31)36(41)43-8)35(40)44-29-11-9-10-26(17-29)34(25-12-13-25)23(5)24(6)39;1-19(2)38(20(3)4)18-26-14-31(29(35)15-27(26)28-16-32(41-7)37-17-30(28)36)42-34(40)25-10-8-9-24(13-25)33(23-11-12-23)21(5)22(6)39;1-20-16-24(28-18-30(41-4)34-19-29(28)32(39)35(12-14-36)13-15-37)10-11-27(20)33(40)42-26-7-5-6-25(17-26)31(23-8-9-23)21(2)22(3)38;1-21(22(2)37)31(23-10-11-23)25-8-7-9-28(17-25)40-32(38)26-12-13-29(24-14-15-34-30(18-24)39-6)27(16-26)19-35(5)33(3,4)20-36;1-18-14-22(26-16-28(38-4)33-17-27(26)30(36)32-12-13-34)10-11-25(18)31(37)39-24-7-5-6-23(15-24)29(21-8-9-21)19(2)20(3)35;1-17(18(2)30)27(20-9-10-20)22-5-4-6-24(15-22)33-28(31)21-11-7-19(8-12-21)25-16-23(32-3)13-14-26(25)29/h9-11,14-19,21-23,25,34H,12-13,20H2,1-8H3;8-10,13-17,19-21,23,33H,11-12,18H2,1-7H3;5-7,10-11,16-19,21,23,31,36-37H,8-9,12-15H2,1-4H3;7-9,12-18,21,23,31,36H,10-11,19-20H2,1-6H3;5-7,10-11,14-17,19,21,29,34H,8-9,12-13H2,1-4H3,(H,32,36);4-6,13-17,19-21,27H,7-12H2,1-3H3/t23-,34?;21-,33?;21-,31+;21-,31?;19-,29+;17-,19?,21?,27+/m111111/s1.
What are the key properties of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate?
[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate has a molecular weight of 3282.01 g/mol, XLogP of 36.18, 69 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-[bis(2-hydroxyethyl)carbamoyl]-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-[5-(2-hydroxyethylcarbamoyl)-2-methoxy-4-pyridinyl]-2-methylbenzoate;[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-4-(2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;methyl 4-[4-[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenoxy]carbonyl-2-[[di(propan-2-yl)amino]methyl]phenyl]-6-methoxypyridine-3-carboxylate is sourced from PubChem (CID 164978555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).