(3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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

C36H52N4O6 — CID 88999467

IUPAC(3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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
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-c1cccc(C(=O)NCCN(C)C)c1
InChIInChI=1S/C36H52N4O6/c1-21-28-17-26(36(28,3)4)18-29(21)38-35(44)32-31(22(2)42)30(20-41)46-40(32)19-25-12-9-13-27(33(25)45-7)23-10-8-11-24(16-23)34(43)37-14-15-39(5)6/h8-13,16,21-22,26,28-32,41-42H,14-15,17-20H2,1-7H3,(H,37,43)(H,38,44)/t21-,22-,26+,28-,29-,30-,31+,32-/m0/s1
InChIKeyMFQVGKBWSOXZFO-CXKKZJCTSA-N
MW636.83 g/mol
LogP3.31
Rot. Bonds12

About (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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 88999467) has the molecular formula C36H52N4O6 and a molecular weight of 636.83 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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 CID88999467
Molecular FormulaC36H52N4O6
Molecular Weight636.83 g/mol
Exact Mass636.39
IUPAC Name(3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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
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-c1cccc(C(=O)NCCN(C)C)c1
InChIInChI=1S/C36H52N4O6/c1-21-28-17-26(36(28,3)4)18-29(21)38-35(44)32-31(22(2)42)30(20-41)46-40(32)19-25-12-9-13-27(33(25)45-7)23-10-8-11-24(16-23)34(43)37-14-15-39(5)6/h8-13,16,21-22,26,28-32,41-42H,14-15,17-20H2,1-7H3,(H,37,43)(H,38,44)/t21-,22-,26+,28-,29-,30-,31+,32-/m0/s1
InChIKeyMFQVGKBWSOXZFO-CXKKZJCTSA-N
XLogP3.31
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.83
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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 88999467) is (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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 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-c1cccc(C(=O)NCCN(C)C)c1.
What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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 MFQVGKBWSOXZFO-CXKKZJCTSA-N. The full InChI is InChI=1S/C36H52N4O6/c1-21-28-17-26(36(28,3)4)18-29(21)38-35(44)32-31(22(2)42)30(20-41)46-40(32)19-25-12-9-13-27(33(25)45-7)23-10-8-11-24(16-23)34(43)37-14-15-39(5)6/h8-13,16,21-22,26,28-32,41-42H,14-15,17-20H2,1-7H3,(H,37,43)(H,38,44)/t21-,22-,26+,28-,29-,30-,31+,32-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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 636.83 g/mol, XLogP of 3.31, 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-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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 88999467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).