(3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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

C46H67N5O6 — CID 91407381

IUPAC(3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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
SMILESC=C(C=C(C=CC(=O)N[C@H](Cc1ccccc1)CN(C)C)c1cccc(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)c1OCC)N(C)C
InChIInChI=1S/C46H67N5O6/c1-11-56-44-34(26-51-43(42(31(4)53)40(28-52)57-51)45(55)48-39-25-35-24-38(30(39)3)46(35,5)6)18-15-19-37(44)33(22-29(2)50(9)10)20-21-41(54)47-36(27-49(7)8)23-32-16-13-12-14-17-32/h12-22,30-31,35-36,38-40,42-43,52-53H,2,11,23-28H2,1,3-10H3,(H,47,54)(H,48,55)/t30-,31-,35+,36+,38-,39-,40-,42+,43-/m0/s1
InChIKeyJVDKHKMCXFYWNN-CGSQFEBSSA-N
MW786.07 g/mol
LogP5.05
Rot. Bonds18

About (3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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

(3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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 (PubChem CID 91407381) has the molecular formula C46H67N5O6 and a molecular weight of 786.07 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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
PubChem CID91407381
Molecular FormulaC46H67N5O6
Molecular Weight786.07 g/mol
Exact Mass785.51
IUPAC Name(3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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
SMILESC=C(C=C(C=CC(=O)N[C@H](Cc1ccccc1)CN(C)C)c1cccc(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)c1OCC)N(C)C
InChIInChI=1S/C46H67N5O6/c1-11-56-44-34(26-51-43(42(31(4)53)40(28-52)57-51)45(55)48-39-25-35-24-38(30(39)3)46(35,5)6)18-15-19-37(44)33(22-29(2)50(9)10)20-21-41(54)47-36(27-49(7)8)23-32-16-13-12-14-17-32/h12-22,30-31,35-36,38-40,42-43,52-53H,2,11,23-28H2,1,3-10H3,(H,47,54)(H,48,55)/t30-,31-,35+,36+,38-,39-,40-,42+,43-/m0/s1
InChIKeyJVDKHKMCXFYWNN-CGSQFEBSSA-N
XLogP5.05
TPSA126.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.07
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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?
The IUPAC name of (3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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 (CID 91407381) is (3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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.
What is the SMILES notation for (3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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?
The canonical SMILES for (3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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 is C=C(C=C(C=CC(=O)N[C@H](Cc1ccccc1)CN(C)C)c1cccc(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)c1OCC)N(C)C.
What is the InChIKey of (3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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?
The InChIKey is JVDKHKMCXFYWNN-CGSQFEBSSA-N. The full InChI is InChI=1S/C46H67N5O6/c1-11-56-44-34(26-51-43(42(31(4)53)40(28-52)57-51)45(55)48-39-25-35-24-38(30(39)3)46(35,5)6)18-15-19-37(44)33(22-29(2)50(9)10)20-21-41(54)47-36(27-49(7)8)23-32-16-13-12-14-17-32/h12-22,30-31,35-36,38-40,42-43,52-53H,2,11,23-28H2,1,3-10H3,(H,47,54)(H,48,55)/t30-,31-,35+,36+,38-,39-,40-,42+,43-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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?
(3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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 has a molecular weight of 786.07 g/mol, XLogP of 5.05, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-[2-(dimethylamino)-7-[[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]amino]-7-oxohepta-1,3,5-trien-4-yl]-2-ethoxyphenyl]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 is sourced from PubChem (CID 91407381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).