(2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide

C31H30N2O3 — CID 98214557

IUPAC(2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide
SMILESO=C([C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H30N2O3/c34-29(32(25-14-8-3-9-15-25)20-22-12-6-2-7-13-22)26(18-21-10-4-1-5-11-21)33-30(35)27-23-16-17-24(19-23)28(27)31(33)36/h1-15,23-24,26-28H,16-20H2/t23-,24-,26+,27-,28+/m0/s1
InChIKeyIJFLTCOGBKFTSX-YJKNTMTJSA-N
MW478.59 g/mol
LogP4.86
Rot. Bonds7

About (2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide

(2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide (PubChem CID 98214557) has the molecular formula C31H30N2O3 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide
PubChem CID98214557
Molecular FormulaC31H30N2O3
Molecular Weight478.59 g/mol
Exact Mass478.23
IUPAC Name(2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide
SMILESO=C([C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H30N2O3/c34-29(32(25-14-8-3-9-15-25)20-22-12-6-2-7-13-22)26(18-21-10-4-1-5-11-21)33-30(35)27-23-16-17-24(19-23)28(27)31(33)36/h1-15,23-24,26-28H,16-20H2/t23-,24-,26+,27-,28+/m0/s1
InChIKeyIJFLTCOGBKFTSX-YJKNTMTJSA-N
XLogP4.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide?
The IUPAC name of (2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide (CID 98214557) is (2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide.
What is the SMILES notation for (2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide?
The canonical SMILES for (2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide is O=C([C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide?
The InChIKey is IJFLTCOGBKFTSX-YJKNTMTJSA-N. The full InChI is InChI=1S/C31H30N2O3/c34-29(32(25-14-8-3-9-15-25)20-22-12-6-2-7-13-22)26(18-21-10-4-1-5-11-21)33-30(35)27-23-16-17-24(19-23)28(27)31(33)36/h1-15,23-24,26-28H,16-20H2/t23-,24-,26+,27-,28+/m0/s1.
What are the key properties of (2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide?
(2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide has a molecular weight of 478.59 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide is sourced from PubChem (CID 98214557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).