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

C47H65N5O9 — CID 58420064

IUPAC(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(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)cccc1-c1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCOCCO)cc(N(C)C)c1
InChIInChI=1S/C47H65N5O9/c1-28-37-24-34(47(37,3)4)25-38(28)49-46(58)42-41(29(2)55)40(27-54)61-52(42)26-31-14-11-15-36(43(31)59-7)32-21-33(23-35(22-32)51(5)6)44(56)50-39(20-30-12-9-8-10-13-30)45(57)48-16-18-60-19-17-53/h8-15,21-23,28-29,34,37-42,53-55H,16-20,24-27H2,1-7H3,(H,48,57)(H,49,58)(H,50,56)/t28-,29-,34-,37-,38-,39+,40-,41-,42-/m0/s1
InChIKeyPIOFMWSFOILUDC-LJOIHFEOSA-N
MW844.06 g/mol
LogP3.56
Rot. Bonds19

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

(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58420064) has the molecular formula C47H65N5O9 and a molecular weight of 844.06 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58420064
Molecular FormulaC47H65N5O9
Molecular Weight844.06 g/mol
Exact Mass843.48
IUPAC Name(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(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)cccc1-c1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCOCCO)cc(N(C)C)c1
InChIInChI=1S/C47H65N5O9/c1-28-37-24-34(47(37,3)4)25-38(28)49-46(58)42-41(29(2)55)40(27-54)61-52(42)26-31-14-11-15-36(43(31)59-7)32-21-33(23-35(22-32)51(5)6)44(56)50-39(20-30-12-9-8-10-13-30)45(57)48-16-18-60-19-17-53/h8-15,21-23,28-29,34,37-42,53-55H,16-20,24-27H2,1-7H3,(H,48,57)(H,49,58)(H,50,56)/t28-,29-,34-,37-,38-,39+,40-,41-,42-/m0/s1
InChIKeyPIOFMWSFOILUDC-LJOIHFEOSA-N
XLogP3.56
TPSA182.16 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.06
LogP ≤ 53.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58420064) is (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is 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)cccc1-c1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCOCCO)cc(N(C)C)c1.
What is the InChIKey of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is PIOFMWSFOILUDC-LJOIHFEOSA-N. The full InChI is InChI=1S/C47H65N5O9/c1-28-37-24-34(47(37,3)4)25-38(28)49-46(58)42-41(29(2)55)40(27-54)61-52(42)26-31-14-11-15-36(43(31)59-7)32-21-33(23-35(22-32)51(5)6)44(56)50-39(20-30-12-9-8-10-13-30)45(57)48-16-18-60-19-17-53/h8-15,21-23,28-29,34,37-42,53-55H,16-20,24-27H2,1-7H3,(H,48,57)(H,49,58)(H,50,56)/t28-,29-,34-,37-,38-,39+,40-,41-,42-/m0/s1.
What are the key properties of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 844.06 g/mol, XLogP of 3.56, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58420064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).