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

C31H30N2O4 — CID 139526596

IUPAC(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(E)-2-methyl-3-phenylprop-2-enoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESC/C(=C\c1ccccc1)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C31H30N2O4/c1-21(19-22-11-5-2-6-12-22)29(34)33-25-17-18-26(33)28(31(36)37)32(20-25)30(35)27(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19,25-28H,17-18,20H2,1H3,(H,36,37)/b21-19+/t25-,26+,28-/m0/s1
InChIKeyCADYMOVNSROYRN-FEZWKJKHSA-N
MW494.59 g/mol
LogP4.58
Rot. Bonds6

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

(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(E)-2-methyl-3-phenylprop-2-enoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526596) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(E)-2-methyl-3-phenylprop-2-enoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(E)-2-methyl-3-phenylprop-2-enoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526596
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Name(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(E)-2-methyl-3-phenylprop-2-enoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESC/C(=C\c1ccccc1)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C31H30N2O4/c1-21(19-22-11-5-2-6-12-22)29(34)33-25-17-18-26(33)28(31(36)37)32(20-25)30(35)27(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19,25-28H,17-18,20H2,1H3,(H,36,37)/b21-19+/t25-,26+,28-/m0/s1
InChIKeyCADYMOVNSROYRN-FEZWKJKHSA-N
XLogP4.58
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(E)-2-methyl-3-phenylprop-2-enoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(E)-2-methyl-3-phenylprop-2-enoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(E)-2-methyl-3-phenylprop-2-enoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526596) is (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(E)-2-methyl-3-phenylprop-2-enoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(E)-2-methyl-3-phenylprop-2-enoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(E)-2-methyl-3-phenylprop-2-enoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is C/C(=C\c1ccccc1)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)-3-(2,2-diphenylacetyl)-8-[(E)-2-methyl-3-phenylprop-2-enoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is CADYMOVNSROYRN-FEZWKJKHSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-21(19-22-11-5-2-6-12-22)29(34)33-25-17-18-26(33)28(31(36)37)32(20-25)30(35)27(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19,25-28H,17-18,20H2,1H3,(H,36,37)/b21-19+/t25-,26+,28-/m0/s1.
What are the key properties of (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(E)-2-methyl-3-phenylprop-2-enoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(E)-2-methyl-3-phenylprop-2-enoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 494.59 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(E)-2-methyl-3-phenylprop-2-enoyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).