(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[(2-fluorophenyl)methyl-methylcarbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C29H29FN4O4 — CID 155783951

IUPAC(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[(2-fluorophenyl)methyl-methylcarbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN(Cc1ccccc1F)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)N(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H29FN4O4/c1-31(18-20-10-8-9-15-24(20)30)28(37)34-23-16-17-25(34)26(27(35)36)32(19-23)29(38)33(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-15,23,25-26H,16-19H2,1H3,(H,35,36)/t23-,25+,26-/m0/s1
InChIKeyPGRRKNZLLJLUDI-DMDYGQEQSA-N
MW516.57 g/mol
LogP4.94
Rot. Bonds5

About (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[(2-fluorophenyl)methyl-methylcarbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[(2-fluorophenyl)methyl-methylcarbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 155783951) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[(2-fluorophenyl)methyl-methylcarbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[(2-fluorophenyl)methyl-methylcarbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID155783951
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC Name(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[(2-fluorophenyl)methyl-methylcarbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN(Cc1ccccc1F)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)N(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H29FN4O4/c1-31(18-20-10-8-9-15-24(20)30)28(37)34-23-16-17-25(34)26(27(35)36)32(19-23)29(38)33(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-15,23,25-26H,16-19H2,1H3,(H,35,36)/t23-,25+,26-/m0/s1
InChIKeyPGRRKNZLLJLUDI-DMDYGQEQSA-N
XLogP4.94
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[(2-fluorophenyl)methyl-methylcarbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[(2-fluorophenyl)methyl-methylcarbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 155783951) is (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[(2-fluorophenyl)methyl-methylcarbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[(2-fluorophenyl)methyl-methylcarbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[(2-fluorophenyl)methyl-methylcarbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is CN(Cc1ccccc1F)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)N(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[(2-fluorophenyl)methyl-methylcarbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is PGRRKNZLLJLUDI-DMDYGQEQSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-31(18-20-10-8-9-15-24(20)30)28(37)34-23-16-17-25(34)26(27(35)36)32(19-23)29(38)33(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-15,23,25-26H,16-19H2,1H3,(H,35,36)/t23-,25+,26-/m0/s1.
What are the key properties of (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[(2-fluorophenyl)methyl-methylcarbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-3-(diphenylcarbamoyl)-8-[(2-fluorophenyl)methyl-methylcarbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 516.57 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-(diphenylcarbamoyl)-8-[(2-fluorophenyl)methyl-methylcarbamoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 155783951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).