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

C31H40N2O6 — CID 88999389

IUPAC2-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid
SMILESC[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(-c3ccccc3C(=O)O)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2CC([C@@H]1C)C2(C)C
InChIInChI=1S/C31H40N2O6/c1-17-24-13-21(31(24,3)4)14-25(17)32-29(36)28-27(18(2)35)26(16-34)39-33(28)15-19-8-7-9-20(12-19)22-10-5-6-11-23(22)30(37)38/h5-12,17-18,21,24-28,34-35H,13-16H2,1-4H3,(H,32,36)(H,37,38)/t17-,18-,21+,24?,25-,26-,27+,28-/m0/s1
InChIKeyNLJGJDUANYMOPX-YZLXSQLVSA-N
MW536.67 g/mol
LogP3.71
Rot. Bonds8

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

2-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid (PubChem CID 88999389) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid
PubChem CID88999389
Molecular FormulaC31H40N2O6
Molecular Weight536.67 g/mol
Exact Mass536.29
IUPAC Name2-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid
SMILESC[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(-c3ccccc3C(=O)O)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2CC([C@@H]1C)C2(C)C
InChIInChI=1S/C31H40N2O6/c1-17-24-13-21(31(24,3)4)14-25(17)32-29(36)28-27(18(2)35)26(16-34)39-33(28)15-19-8-7-9-20(12-19)22-10-5-6-11-23(22)30(37)38/h5-12,17-18,21,24-28,34-35H,13-16H2,1-4H3,(H,32,36)(H,37,38)/t17-,18-,21+,24?,25-,26-,27+,28-/m0/s1
InChIKeyNLJGJDUANYMOPX-YZLXSQLVSA-N
XLogP3.71
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid (CID 88999389) is 2-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid is C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(-c3ccccc3C(=O)O)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2CC([C@@H]1C)C2(C)C.
What is the InChIKey of 2-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid?
The InChIKey is NLJGJDUANYMOPX-YZLXSQLVSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-17-24-13-21(31(24,3)4)14-25(17)32-29(36)28-27(18(2)35)26(16-34)39-33(28)15-19-8-7-9-20(12-19)22-10-5-6-11-23(22)30(37)38/h5-12,17-18,21,24-28,34-35H,13-16H2,1-4H3,(H,32,36)(H,37,38)/t17-,18-,21+,24?,25-,26-,27+,28-/m0/s1.
What are the key properties of 2-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid?
2-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid has a molecular weight of 536.67 g/mol, XLogP of 3.71, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 88999389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).