(5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate

C26H33FN4O4 — CID 118457243

IUPAC(5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate
SMILESCCCn1c(=O)n([C@H]2CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)c2ccc(F)cc21
InChIInChI=1S/C26H33FN4O4/c1-2-6-30-21-10-18(27)3-4-20(21)31(24(30)33)19-5-7-29(14-19)25(34)35-22-16-8-15-9-17(22)13-26(11-15,12-16)23(28)32/h3-4,10,15-17,19,22H,2,5-9,11-14H2,1H3,(H2,28,32)/t15?,16?,17?,19-,22?,26?/m0/s1
InChIKeyXBQDPKZIDJAQIY-GPKNPMKPSA-N
MW484.57 g/mol
LogP3.42
Rot. Bonds5

About (5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate

(5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 118457243) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID118457243
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC Name(5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate
SMILESCCCn1c(=O)n([C@H]2CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)c2ccc(F)cc21
InChIInChI=1S/C26H33FN4O4/c1-2-6-30-21-10-18(27)3-4-20(21)31(24(30)33)19-5-7-29(14-19)25(34)35-22-16-8-15-9-17(22)13-26(11-15,12-16)23(28)32/h3-4,10,15-17,19,22H,2,5-9,11-14H2,1H3,(H2,28,32)/t15?,16?,17?,19-,22?,26?/m0/s1
InChIKeyXBQDPKZIDJAQIY-GPKNPMKPSA-N
XLogP3.42
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of (5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate (CID 118457243) is (5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate is CCCn1c(=O)n([C@H]2CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)c2ccc(F)cc21.
What is the InChIKey of (5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is XBQDPKZIDJAQIY-GPKNPMKPSA-N. The full InChI is InChI=1S/C26H33FN4O4/c1-2-6-30-21-10-18(27)3-4-20(21)31(24(30)33)19-5-7-29(14-19)25(34)35-22-16-8-15-9-17(22)13-26(11-15,12-16)23(28)32/h3-4,10,15-17,19,22H,2,5-9,11-14H2,1H3,(H2,28,32)/t15?,16?,17?,19-,22?,26?/m0/s1.
What are the key properties of (5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate?
(5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118457243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).