3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid

C34H46FN3O7 — CID 58419678

IUPAC3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid
SMILESCOc1c(-c2cc(C(=O)O)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C34H46FN3O7/c1-17-25-13-21(34(25,3)4)14-27(17)36-32(41)30-29(18(2)40)28(16-39)45-38(30)15-24-26(35)9-8-23(31(24)44-7)19-10-20(33(42)43)12-22(11-19)37(5)6/h8-12,17-18,21,25,27-30,39-40H,13-16H2,1-7H3,(H,36,41)(H,42,43)/t17-,18-,21-,25+,27-,28-,29+,30-/m0/s1
InChIKeyDKFJPBLLHXSNQB-HILVEWBJSA-N
MW627.75 g/mol
LogP3.93
Rot. Bonds10

About 3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid

3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid (PubChem CID 58419678) has the molecular formula C34H46FN3O7 and a molecular weight of 627.75 g/mol. Its IUPAC name is 3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid
PubChem CID58419678
Molecular FormulaC34H46FN3O7
Molecular Weight627.75 g/mol
Exact Mass627.33
IUPAC Name3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid
SMILESCOc1c(-c2cc(C(=O)O)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C34H46FN3O7/c1-17-25-13-21(34(25,3)4)14-27(17)36-32(41)30-29(18(2)40)28(16-39)45-38(30)15-24-26(35)9-8-23(31(24)44-7)19-10-20(33(42)43)12-22(11-19)37(5)6/h8-12,17-18,21,25,27-30,39-40H,13-16H2,1-7H3,(H,36,41)(H,42,43)/t17-,18-,21-,25+,27-,28-,29+,30-/m0/s1
InChIKeyDKFJPBLLHXSNQB-HILVEWBJSA-N
XLogP3.93
TPSA131.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.75
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid?
The IUPAC name of 3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid (CID 58419678) is 3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid.
What is the SMILES notation for 3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid?
The canonical SMILES for 3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid is COc1c(-c2cc(C(=O)O)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C.
What is the InChIKey of 3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid?
The InChIKey is DKFJPBLLHXSNQB-HILVEWBJSA-N. The full InChI is InChI=1S/C34H46FN3O7/c1-17-25-13-21(34(25,3)4)14-27(17)36-32(41)30-29(18(2)40)28(16-39)45-38(30)15-24-26(35)9-8-23(31(24)44-7)19-10-20(33(42)43)12-22(11-19)37(5)6/h8-12,17-18,21,25,27-30,39-40H,13-16H2,1-7H3,(H,36,41)(H,42,43)/t17-,18-,21-,25+,27-,28-,29+,30-/m0/s1.
What are the key properties of 3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid?
3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid has a molecular weight of 627.75 g/mol, XLogP of 3.93, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-5-[4-fluoro-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoic acid is sourced from PubChem (CID 58419678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).