(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine

C90H126F2N10O13 — CID 162122380

IUPAC(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine
SMILESCN(C)C[C@@H](N)Cc1ccccc1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cc(F)cc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cc(F)cc1-c1cc(C(=O)O)cc(N(C)C)c1
InChIInChI=1S/C45H62FN5O6.C34H46FN3O7.C11H18N2/c1-26-37-20-32(45(37,3)4)21-38(26)48-44(55)41-40(27(2)53)39(25-52)57-51(41)23-31-17-33(46)22-36(42(31)56-9)29-16-30(19-35(18-29)50(7)8)43(54)47-34(24-49(5)6)15-28-13-11-10-12-14-28;1-17-26-12-22(34(26,3)4)13-27(17)36-32(41)30-29(18(2)40)28(16-39)45-38(30)15-21-9-23(35)14-25(31(21)44-7)19-8-20(33(42)43)11-24(10-19)37(5)6;1-13(2)9-11(12)8-10-6-4-3-5-7-10/h10-14,16-19,22,26-27,32,34,37-41,52-53H,15,20-21,23-25H2,1-9H3,(H,47,54)(H,48,55);8-11,14,17-18,22,26-30,39-40H,12-13,15-16H2,1-7H3,(H,36,41)(H,42,43);3-7,11H,8-9,12H2,1-2H3/t26-,27-,32+,34-,37-,38-,39-,40+,41-;17-,18-,22+,26-,27-,28-,29+,30-;11-/m000/s1
InChIKeyZHOWFXMAHQQKBH-JYLNYHQUSA-N
MW1594.05 g/mol
LogP10.17
Rot. Bonds29

About (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine

(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine (PubChem CID 162122380) has the molecular formula C90H126F2N10O13 and a molecular weight of 1594.05 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine
PubChem CID162122380
Molecular FormulaC90H126F2N10O13
Molecular Weight1594.05 g/mol
Exact Mass1592.95
IUPAC Name(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine
SMILESCN(C)C[C@@H](N)Cc1ccccc1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cc(F)cc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cc(F)cc1-c1cc(C(=O)O)cc(N(C)C)c1
InChIInChI=1S/C45H62FN5O6.C34H46FN3O7.C11H18N2/c1-26-37-20-32(45(37,3)4)21-38(26)48-44(55)41-40(27(2)53)39(25-52)57-51(41)23-31-17-33(46)22-36(42(31)56-9)29-16-30(19-35(18-29)50(7)8)43(54)47-34(24-49(5)6)15-28-13-11-10-12-14-28;1-17-26-12-22(34(26,3)4)13-27(17)36-32(41)30-29(18(2)40)28(16-39)45-38(30)15-21-9-23(35)14-25(31(21)44-7)19-8-20(33(42)43)11-24(10-19)37(5)6;1-13(2)9-11(12)8-10-6-4-3-5-7-10/h10-14,16-19,22,26-27,32,34,37-41,52-53H,15,20-21,23-25H2,1-9H3,(H,47,54)(H,48,55);8-11,14,17-18,22,26-30,39-40H,12-13,15-16H2,1-7H3,(H,36,41)(H,42,43);3-7,11H,8-9,12H2,1-2H3/t26-,27-,32+,34-,37-,38-,39-,40+,41-;17-,18-,22+,26-,27-,28-,29+,30-;11-/m000/s1
InChIKeyZHOWFXMAHQQKBH-JYLNYHQUSA-N
XLogP10.17
TPSA287.90 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001594.05
LogP ≤ 510.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Analyze (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine?
The IUPAC name of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine (CID 162122380) is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine.
What is the SMILES notation for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine?
The canonical SMILES for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine is CN(C)C[C@@H](N)Cc1ccccc1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cc(F)cc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cc(F)cc1-c1cc(C(=O)O)cc(N(C)C)c1.
What is the InChIKey of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine?
The InChIKey is ZHOWFXMAHQQKBH-JYLNYHQUSA-N. The full InChI is InChI=1S/C45H62FN5O6.C34H46FN3O7.C11H18N2/c1-26-37-20-32(45(37,3)4)21-38(26)48-44(55)41-40(27(2)53)39(25-52)57-51(41)23-31-17-33(46)22-36(42(31)56-9)29-16-30(19-35(18-29)50(7)8)43(54)47-34(24-49(5)6)15-28-13-11-10-12-14-28;1-17-26-12-22(34(26,3)4)13-27(17)36-32(41)30-29(18(2)40)28(16-39)45-38(30)15-21-9-23(35)14-25(31(21)44-7)19-8-20(33(42)43)11-24(10-19)37(5)6;1-13(2)9-11(12)8-10-6-4-3-5-7-10/h10-14,16-19,22,26-27,32,34,37-41,52-53H,15,20-21,23-25H2,1-9H3,(H,47,54)(H,48,55);8-11,14,17-18,22,26-30,39-40H,12-13,15-16H2,1-7H3,(H,36,41)(H,42,43);3-7,11H,8-9,12H2,1-2H3/t26-,27-,32+,34-,37-,38-,39-,40+,41-;17-,18-,22+,26-,27-,28-,29+,30-;11-/m000/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine?
(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine has a molecular weight of 1594.05 g/mol, XLogP of 10.17, 29 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;3-(dimethylamino)-5-[5-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid;(2S)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 162122380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).