(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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

C50H70N6O7 — CID 59724668

IUPAC(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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)CN(C)C)cc(N2CCC[C@@H]2C(=O)N(C)C)c1
InChIInChI=1S/C50H70N6O7/c1-30-40-25-36(50(40,3)4)26-41(30)52-48(60)45-44(31(2)58)43(29-57)63-56(45)27-33-17-13-18-39(46(33)62-9)34-22-35(24-38(23-34)55-20-14-19-42(55)49(61)54(7)8)47(59)51-37(28-53(5)6)21-32-15-11-10-12-16-32/h10-13,15-18,22-24,30-31,36-37,40-45,57-58H,14,19-21,25-29H2,1-9H3,(H,51,59)(H,52,60)/t30-,31-,36-,37-,40-,41-,42+,43-,44+,45-/m0/s1
InChIKeyFAYQIZJCZBCFQC-PLENBVCJSA-N
MW867.14 g/mol
LogP4.98
Rot. Bonds16

About (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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 59724668) has the molecular formula C50H70N6O7 and a molecular weight of 867.14 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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 CID59724668
Molecular FormulaC50H70N6O7
Molecular Weight867.14 g/mol
Exact Mass866.53
IUPAC Name(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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)CN(C)C)cc(N2CCC[C@@H]2C(=O)N(C)C)c1
InChIInChI=1S/C50H70N6O7/c1-30-40-25-36(50(40,3)4)26-41(30)52-48(60)45-44(31(2)58)43(29-57)63-56(45)27-33-17-13-18-39(46(33)62-9)34-22-35(24-38(23-34)55-20-14-19-42(55)49(61)54(7)8)47(59)51-37(28-53(5)6)21-32-15-11-10-12-16-32/h10-13,15-18,22-24,30-31,36-37,40-45,57-58H,14,19-21,25-29H2,1-9H3,(H,51,59)(H,52,60)/t30-,31-,36-,37-,40-,41-,42+,43-,44+,45-/m0/s1
InChIKeyFAYQIZJCZBCFQC-PLENBVCJSA-N
XLogP4.98
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500867.14
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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 59724668) is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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)CN(C)C)cc(N2CCC[C@@H]2C(=O)N(C)C)c1.
What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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 FAYQIZJCZBCFQC-PLENBVCJSA-N. The full InChI is InChI=1S/C50H70N6O7/c1-30-40-25-36(50(40,3)4)26-41(30)52-48(60)45-44(31(2)58)43(29-57)63-56(45)27-33-17-13-18-39(46(33)62-9)34-22-35(24-38(23-34)55-20-14-19-42(55)49(61)54(7)8)47(59)51-37(28-53(5)6)21-32-15-11-10-12-16-32/h10-13,15-18,22-24,30-31,36-37,40-45,57-58H,14,19-21,25-29H2,1-9H3,(H,51,59)(H,52,60)/t30-,31-,36-,37-,40-,41-,42+,43-,44+,45-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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 867.14 g/mol, XLogP of 4.98, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]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 59724668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).