(2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C28H26FNO4S — CID 70547685

IUPAC(2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@@H](C(O)c3ccccc3F)C(=O)N2[C@]1(C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26FNO4S/c1-27(2)28(26(33)34,22(17-11-5-3-6-12-17)18-13-7-4-8-14-18)30-24(32)21(25(30)35-27)23(31)19-15-9-10-16-20(19)29/h3-16,21-23,25,31H,1-2H3,(H,33,34)/t21-,23?,25+,28-/m0/s1
InChIKeyNUCMJUKJLVZYMF-WGOUBJMCSA-N
MW491.58 g/mol
LogP4.82
Rot. Bonds6

About (2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70547685) has the molecular formula C28H26FNO4S and a molecular weight of 491.58 g/mol. Its IUPAC name is (2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70547685
Molecular FormulaC28H26FNO4S
Molecular Weight491.58 g/mol
Exact Mass491.16
IUPAC Name(2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@@H](C(O)c3ccccc3F)C(=O)N2[C@]1(C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26FNO4S/c1-27(2)28(26(33)34,22(17-11-5-3-6-12-17)18-13-7-4-8-14-18)30-24(32)21(25(30)35-27)23(31)19-15-9-10-16-20(19)29/h3-16,21-23,25,31H,1-2H3,(H,33,34)/t21-,23?,25+,28-/m0/s1
InChIKeyNUCMJUKJLVZYMF-WGOUBJMCSA-N
XLogP4.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70547685) is (2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@@H](C(O)c3ccccc3F)C(=O)N2[C@]1(C(=O)O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is NUCMJUKJLVZYMF-WGOUBJMCSA-N. The full InChI is InChI=1S/C28H26FNO4S/c1-27(2)28(26(33)34,22(17-11-5-3-6-12-17)18-13-7-4-8-14-18)30-24(32)21(25(30)35-27)23(31)19-15-9-10-16-20(19)29/h3-16,21-23,25,31H,1-2H3,(H,33,34)/t21-,23?,25+,28-/m0/s1.
What are the key properties of (2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 491.58 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-2-benzhydryl-6-[(2-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70547685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).