(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C41H56N6O4 — CID 58420171

IUPAC(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCNC(=O)c1cc(-c2cccc(CN3O[C@@H](CNCc4ccccn4)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@@H]4C[C@H]([C@@H]3C)C4(C)C)c2C)cc(N(C)C)c1
InChIInChI=1S/C41H56N6O4/c1-24-27(12-11-14-33(24)28-16-29(39(49)42-6)18-32(17-28)46(7)8)23-47-38(40(50)45-35-20-30-19-34(25(35)2)41(30,4)5)37(26(3)48)36(51-47)22-43-21-31-13-9-10-15-44-31/h9-18,25-26,30,34-38,43,48H,19-23H2,1-8H3,(H,42,49)(H,45,50)/t25-,26-,30-,34+,35-,36-,37+,38-/m0/s1
InChIKeyUMUDBSSYCDBLIG-PIMSVHISSA-N
MW696.94 g/mol
LogP4.94
Rot. Bonds12

About (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-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-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58420171) has the molecular formula C41H56N6O4 and a molecular weight of 696.94 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-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-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58420171
Molecular FormulaC41H56N6O4
Molecular Weight696.94 g/mol
Exact Mass696.44
IUPAC Name(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCNC(=O)c1cc(-c2cccc(CN3O[C@@H](CNCc4ccccn4)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@@H]4C[C@H]([C@@H]3C)C4(C)C)c2C)cc(N(C)C)c1
InChIInChI=1S/C41H56N6O4/c1-24-27(12-11-14-33(24)28-16-29(39(49)42-6)18-32(17-28)46(7)8)23-47-38(40(50)45-35-20-30-19-34(25(35)2)41(30,4)5)37(26(3)48)36(51-47)22-43-21-31-13-9-10-15-44-31/h9-18,25-26,30,34-38,43,48H,19-23H2,1-8H3,(H,42,49)(H,45,50)/t25-,26-,30-,34+,35-,36-,37+,38-/m0/s1
InChIKeyUMUDBSSYCDBLIG-PIMSVHISSA-N
XLogP4.94
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.94
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-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-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-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-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58420171) is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-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-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-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-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CNCc4ccccn4)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@@H]4C[C@H]([C@@H]3C)C4(C)C)c2C)cc(N(C)C)c1.
What is the InChIKey of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is UMUDBSSYCDBLIG-PIMSVHISSA-N. The full InChI is InChI=1S/C41H56N6O4/c1-24-27(12-11-14-33(24)28-16-29(39(49)42-6)18-32(17-28)46(7)8)23-47-38(40(50)45-35-20-30-19-34(25(35)2)41(30,4)5)37(26(3)48)36(51-47)22-43-21-31-13-9-10-15-44-31/h9-18,25-26,30,34-38,43,48H,19-23H2,1-8H3,(H,42,49)(H,45,50)/t25-,26-,30-,34+,35-,36-,37+,38-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-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-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-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 696.94 g/mol, XLogP of 4.94, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-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 58420171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).