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

C30H30N2O4 — CID 139526743

IUPAC(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)C(c1ccccc1)c1ccccc1)N2C(=O)CCc1ccccc1
InChIInChI=1S/C30H30N2O4/c33-26(19-16-21-10-4-1-5-11-21)32-24-17-18-25(32)28(30(35)36)31(20-24)29(34)27(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-25,27-28H,16-20H2,(H,35,36)/t24-,25+,28-/m0/s1
InChIKeySGHBUXOTAUKDBO-OARDWFSCSA-N
MW482.58 g/mol
LogP4.11
Rot. Bonds7

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

(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526743) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526743
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)C(c1ccccc1)c1ccccc1)N2C(=O)CCc1ccccc1
InChIInChI=1S/C30H30N2O4/c33-26(19-16-21-10-4-1-5-11-21)32-24-17-18-25(32)28(30(35)36)31(20-24)29(34)27(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-25,27-28H,16-20H2,(H,35,36)/t24-,25+,28-/m0/s1
InChIKeySGHBUXOTAUKDBO-OARDWFSCSA-N
XLogP4.11
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylpropanoyl)-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-(3-phenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526743) is (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)C(c1ccccc1)c1ccccc1)N2C(=O)CCc1ccccc1.
What is the InChIKey of (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is SGHBUXOTAUKDBO-OARDWFSCSA-N. The full InChI is InChI=1S/C30H30N2O4/c33-26(19-16-21-10-4-1-5-11-21)32-24-17-18-25(32)28(30(35)36)31(20-24)29(34)27(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-25,27-28H,16-20H2,(H,35,36)/t24-,25+,28-/m0/s1.
What are the key properties of (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-(3-phenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 4.11, 7 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-(3-phenylpropanoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).