(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C50H71FN6O7 — CID 58420232

IUPAC(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cc(F)cc(-c3cc(C(=O)N[C@@H](Cc4ccccc4)CN(C)C)cc(N(C)C)c3)c2OCCN2CCOCC2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C50H71FN6O7/c1-31-42-25-37(50(42,3)4)26-43(31)53-49(61)46-45(32(2)59)44(30-58)64-57(46)28-36-22-38(51)27-41(47(36)63-19-16-56-14-17-62-18-15-56)34-21-35(24-40(23-34)55(7)8)48(60)52-39(29-54(5)6)20-33-12-10-9-11-13-33/h9-13,21-24,27,31-32,37,39,42-46,58-59H,14-20,25-26,28-30H2,1-8H3,(H,52,60)(H,53,61)/t31-,32-,37-,39-,42+,43-,44-,45+,46-/m0/s1
InChIKeyCRLIQYLTRMPPBM-DCTPYSPKSA-N
MW887.15 g/mol
LogP4.83
Rot. Bonds18

About (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58420232) has the molecular formula C50H71FN6O7 and a molecular weight of 887.15 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-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58420232
Molecular FormulaC50H71FN6O7
Molecular Weight887.15 g/mol
Exact Mass886.54
IUPAC Name(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cc(F)cc(-c3cc(C(=O)N[C@@H](Cc4ccccc4)CN(C)C)cc(N(C)C)c3)c2OCCN2CCOCC2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C50H71FN6O7/c1-31-42-25-37(50(42,3)4)26-43(31)53-49(61)46-45(32(2)59)44(30-58)64-57(46)28-36-22-38(51)27-41(47(36)63-19-16-56-14-17-62-18-15-56)34-21-35(24-40(23-34)55(7)8)48(60)52-39(29-54(5)6)20-33-12-10-9-11-13-33/h9-13,21-24,27,31-32,37,39,42-46,58-59H,14-20,25-26,28-30H2,1-8H3,(H,52,60)(H,53,61)/t31-,32-,37-,39-,42+,43-,44-,45+,46-/m0/s1
InChIKeyCRLIQYLTRMPPBM-DCTPYSPKSA-N
XLogP4.83
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.15
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide 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-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58420232) is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
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-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cc(F)cc(-c3cc(C(=O)N[C@@H](Cc4ccccc4)CN(C)C)cc(N(C)C)c3)c2OCCN2CCOCC2)C[C@@H]2C[C@H]1C2(C)C.
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-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is CRLIQYLTRMPPBM-DCTPYSPKSA-N. The full InChI is InChI=1S/C50H71FN6O7/c1-31-42-25-37(50(42,3)4)26-43(31)53-49(61)46-45(32(2)59)44(30-58)64-57(46)28-36-22-38(51)27-41(47(36)63-19-16-56-14-17-62-18-15-56)34-21-35(24-40(23-34)55(7)8)48(60)52-39(29-54(5)6)20-33-12-10-9-11-13-33/h9-13,21-24,27,31-32,37,39,42-46,58-59H,14-20,25-26,28-30H2,1-8H3,(H,52,60)(H,53,61)/t31-,32-,37-,39-,42+,43-,44-,45+,46-/m0/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-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 887.15 g/mol, XLogP of 4.83, 18 rotatable bonds, 4 hydrogen bond donors, and 11 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-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58420232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).