(3S,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C37H53N5O6 — CID 58420287

IUPAC(3S,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCNC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H](C(C)NC(C)=O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2OC)cc(N(C)C)c1
InChIInChI=1S/C37H53N5O6/c1-20-29-16-26(37(29,4)5)17-30(20)40-36(46)33-32(21(2)39-22(3)44)31(19-43)48-42(33)18-23-11-10-12-28(34(23)47-9)24-13-25(35(45)38-6)15-27(14-24)41(7)8/h10-15,20-21,26,29-33,43H,16-19H2,1-9H3,(H,38,45)(H,39,44)(H,40,46)/t20-,21?,26+,29-,30-,31-,32+,33-/m0/s1
InChIKeyHOBCVSINNGBOSC-DMEKSLLKSA-N
MW663.86 g/mol
LogP3.59
Rot. Bonds11

About (3S,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58420287) has the molecular formula C37H53N5O6 and a molecular weight of 663.86 g/mol. Its IUPAC name is (3S,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-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,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58420287
Molecular FormulaC37H53N5O6
Molecular Weight663.86 g/mol
Exact Mass663.40
IUPAC Name(3S,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCNC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H](C(C)NC(C)=O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2OC)cc(N(C)C)c1
InChIInChI=1S/C37H53N5O6/c1-20-29-16-26(37(29,4)5)17-30(20)40-36(46)33-32(21(2)39-22(3)44)31(19-43)48-42(33)18-23-11-10-12-28(34(23)47-9)24-13-25(35(45)38-6)15-27(14-24)41(7)8/h10-15,20-21,26,29-33,43H,16-19H2,1-9H3,(H,38,45)(H,39,44)(H,40,46)/t20-,21?,26+,29-,30-,31-,32+,33-/m0/s1
InChIKeyHOBCVSINNGBOSC-DMEKSLLKSA-N
XLogP3.59
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.86
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-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,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-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,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58420287) is (3S,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-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,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-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,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H](C(C)NC(C)=O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2OC)cc(N(C)C)c1.
What is the InChIKey of (3S,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-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 HOBCVSINNGBOSC-DMEKSLLKSA-N. The full InChI is InChI=1S/C37H53N5O6/c1-20-29-16-26(37(29,4)5)17-30(20)40-36(46)33-32(21(2)39-22(3)44)31(19-43)48-42(33)18-23-11-10-12-28(34(23)47-9)24-13-25(35(45)38-6)15-27(14-24)41(7)8/h10-15,20-21,26,29-33,43H,16-19H2,1-9H3,(H,38,45)(H,39,44)(H,40,46)/t20-,21?,26+,29-,30-,31-,32+,33-/m0/s1.
What are the key properties of (3S,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-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 663.86 g/mol, XLogP of 3.59, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-(1-acetamidoethyl)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-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 58420287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).