N-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide

C25H33N3O3 — CID 11855444

IUPACN-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
SMILESC[C@@H](c1ccccc1)N1CCC(C)(C(=O)NC2[C@@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1=O
InChIInChI=1S/C25H33N3O3/c1-15(17-6-4-3-5-7-17)28-9-8-24(2,23(28)31)22(30)27-20-18-10-16-11-19(20)14-25(12-16,13-18)21(26)29/h3-7,15-16,18-20H,8-14H2,1-2H3,(H2,26,29)(H,27,30)/t15-,16?,18-,19+,20?,24?,25?/m0/s1
InChIKeyIJGOHNQEMBTXEF-PLKZNUFASA-N
MW423.56 g/mol
LogP2.78
Rot. Bonds5

About N-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide

N-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide (PubChem CID 11855444) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
PubChem CID11855444
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
SMILESC[C@@H](c1ccccc1)N1CCC(C)(C(=O)NC2[C@@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1=O
InChIInChI=1S/C25H33N3O3/c1-15(17-6-4-3-5-7-17)28-9-8-24(2,23(28)31)22(30)27-20-18-10-16-11-19(20)14-25(12-16,13-18)21(26)29/h3-7,15-16,18-20H,8-14H2,1-2H3,(H2,26,29)(H,27,30)/t15-,16?,18-,19+,20?,24?,25?/m0/s1
InChIKeyIJGOHNQEMBTXEF-PLKZNUFASA-N
XLogP2.78
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide (CID 11855444) is N-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide is C[C@@H](c1ccccc1)N1CCC(C)(C(=O)NC2[C@@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1=O.
What is the InChIKey of N-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The InChIKey is IJGOHNQEMBTXEF-PLKZNUFASA-N. The full InChI is InChI=1S/C25H33N3O3/c1-15(17-6-4-3-5-7-17)28-9-8-24(2,23(28)31)22(30)27-20-18-10-16-11-19(20)14-25(12-16,13-18)21(26)29/h3-7,15-16,18-20H,8-14H2,1-2H3,(H2,26,29)(H,27,30)/t15-,16?,18-,19+,20?,24?,25?/m0/s1.
What are the key properties of N-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
N-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 11855444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).