(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C31H33N3O4 — CID 139526604

IUPAC(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)C(C)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C31H33N3O4/c1-31(23-14-8-4-9-15-23,24-16-10-5-11-17-24)29(37)33-21-25-18-19-26(27(33)28(35)36)34(25)30(38)32(2)20-22-12-6-3-7-13-22/h3-17,25-27H,18-21H2,1-2H3,(H,35,36)/t25-,26+,27-/m0/s1
InChIKeyVNBBBLHZRRXONP-VJGNERBWSA-N
MW511.62 g/mol
LogP4.37
Rot. Bonds6

About (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526604) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526604
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Name(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)C(C)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C31H33N3O4/c1-31(23-14-8-4-9-15-23,24-16-10-5-11-17-24)29(37)33-21-25-18-19-26(27(33)28(35)36)34(25)30(38)32(2)20-22-12-6-3-7-13-22/h3-17,25-27H,18-21H2,1-2H3,(H,35,36)/t25-,26+,27-/m0/s1
InChIKeyVNBBBLHZRRXONP-VJGNERBWSA-N
XLogP4.37
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526604) is (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is CN(Cc1ccccc1)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)C(C)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is VNBBBLHZRRXONP-VJGNERBWSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-31(23-14-8-4-9-15-23,24-16-10-5-11-17-24)29(37)33-21-25-18-19-26(27(33)28(35)36)34(25)30(38)32(2)20-22-12-6-3-7-13-22/h3-17,25-27H,18-21H2,1-2H3,(H,35,36)/t25-,26+,27-/m0/s1.
What are the key properties of (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 511.62 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).