(5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate

C24H30N4O4 — CID 58171584

IUPAC(5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate
SMILESCn1c(=O)n([C@@H]2CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)c2ccccc21
InChIInChI=1S/C24H30N4O4/c1-26-18-4-2-3-5-19(18)28(22(26)30)17-6-7-27(13-17)23(31)32-20-15-8-14-9-16(20)12-24(10-14,11-15)21(25)29/h2-5,14-17,20H,6-13H2,1H3,(H2,25,29)/t14?,15?,16?,17-,20?,24?/m1/s1
InChIKeyPFBKWOOKYMGJLN-HRYICTLXSA-N
MW438.53 g/mol
LogP2.40
Rot. Bonds3

About (5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate

(5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 58171584) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID58171584
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name(5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate
SMILESCn1c(=O)n([C@@H]2CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)c2ccccc21
InChIInChI=1S/C24H30N4O4/c1-26-18-4-2-3-5-19(18)28(22(26)30)17-6-7-27(13-17)23(31)32-20-15-8-14-9-16(20)12-24(10-14,11-15)21(25)29/h2-5,14-17,20H,6-13H2,1H3,(H2,25,29)/t14?,15?,16?,17-,20?,24?/m1/s1
InChIKeyPFBKWOOKYMGJLN-HRYICTLXSA-N
XLogP2.40
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.40
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) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of (5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate (CID 58171584) is (5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate is Cn1c(=O)n([C@@H]2CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)c2ccccc21.
What is the InChIKey of (5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is PFBKWOOKYMGJLN-HRYICTLXSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-26-18-4-2-3-5-19(18)28(22(26)30)17-6-7-27(13-17)23(31)32-20-15-8-14-9-16(20)12-24(10-14,11-15)21(25)29/h2-5,14-17,20H,6-13H2,1H3,(H2,25,29)/t14?,15?,16?,17-,20?,24?/m1/s1.
What are the key properties of (5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate?
(5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58171584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).