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

C25H26N2O3 — CID 124536693

IUPAC(2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
SMILESO=C(NCc1ccccc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C25H26N2O3/c28-23(26-15-17-9-5-2-6-10-17)20(13-16-7-3-1-4-8-16)27-24(29)21-18-11-12-19(14-18)22(21)25(27)30/h1-10,18-22H,11-15H2,(H,26,28)/t18-,19-,20-,21+,22+/m0/s1
InChIKeyVZJGNOPVKAXTPB-RTOMLYRKSA-N
MW402.49 g/mol
LogP2.95
Rot. Bonds6

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

(2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide (PubChem CID 124536693) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
PubChem CID124536693
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name(2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
SMILESO=C(NCc1ccccc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C25H26N2O3/c28-23(26-15-17-9-5-2-6-10-17)20(13-16-7-3-1-4-8-16)27-24(29)21-18-11-12-19(14-18)22(21)25(27)30/h1-10,18-22H,11-15H2,(H,26,28)/t18-,19-,20-,21+,22+/m0/s1
InChIKeyVZJGNOPVKAXTPB-RTOMLYRKSA-N
XLogP2.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(2S)-N-benzyl-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 124717216
(2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 11893024
(2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate
CID 11911266
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-naphthalen-1-yl-3-phenylpropanamide
CID 2974000
N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanamide
CID 2925821
(2R)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 11893488
(2S)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 124718578
(2S)-N-(3,4-dimethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 11897938
(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 98214360
(2S)-N-(2,5-dimethylphenyl)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 98214363
2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]amino]acetic acid
CID 50877499
(2R)-N-(4-bromo-2-methylphenyl)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 98338676

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide (CID 124536693) is (2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide is O=C(NCc1ccccc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O.
What is the InChIKey of (2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide?
The InChIKey is VZJGNOPVKAXTPB-RTOMLYRKSA-N. The full InChI is InChI=1S/C25H26N2O3/c28-23(26-15-17-9-5-2-6-10-17)20(13-16-7-3-1-4-8-16)27-24(29)21-18-11-12-19(14-18)22(21)25(27)30/h1-10,18-22H,11-15H2,(H,26,28)/t18-,19-,20-,21+,22+/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide?
(2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide has a molecular weight of 402.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 124536693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).