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

C30H31N3O4 — CID 155796453

IUPAC(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylacetyl)-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(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C30H31N3O4/c1-31(19-21-11-5-2-6-12-21)30(37)33-24-17-18-25(33)27(29(35)36)32(20-24)28(34)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-27H,17-20H2,1H3,(H,35,36)/t24-,25+,27-/m0/s1
InChIKeyLBQSFSOHUYQBQS-WEWMWRJBSA-N
MW497.60 g/mol
LogP4.20
Rot. Bonds6

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

(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 155796453) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID155796453
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylacetyl)-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(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C30H31N3O4/c1-31(19-21-11-5-2-6-12-21)30(37)33-24-17-18-25(33)27(29(35)36)32(20-24)28(34)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-27H,17-20H2,1H3,(H,35,36)/t24-,25+,27-/m0/s1
InChIKeyLBQSFSOHUYQBQS-WEWMWRJBSA-N
XLogP4.20
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.20
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-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 155796453) is (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylacetyl)-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-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylacetyl)-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(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is LBQSFSOHUYQBQS-WEWMWRJBSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-31(19-21-11-5-2-6-12-21)30(37)33-24-17-18-25(33)27(29(35)36)32(20-24)28(34)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-27H,17-20H2,1H3,(H,35,36)/t24-,25+,27-/m0/s1.
What are the key properties of (1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-8-[benzyl(methyl)carbamoyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 497.60 g/mol, XLogP of 4.20, 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-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 155796453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).