(5-carbamoyl-2-adamantyl) 3-(5-carbamoylpyrimidin-2-yl)pyrrolidine-1-carboxylate

C21H27N5O4 — CID 58171539

IUPAC(5-carbamoyl-2-adamantyl) 3-(5-carbamoylpyrimidin-2-yl)pyrrolidine-1-carboxylate
SMILESNC(=O)c1cnc(C2CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)nc1
InChIInChI=1S/C21H27N5O4/c22-17(27)15-8-24-18(25-9-15)12-1-2-26(10-12)20(29)30-16-13-3-11-4-14(16)7-21(5-11,6-13)19(23)28/h8-9,11-14,16H,1-7,10H2,(H2,22,27)(H2,23,28)
InChIKeyHCUWAUSAZRWSMN-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.18
Rot. Bonds4

About (5-carbamoyl-2-adamantyl) 3-(5-carbamoylpyrimidin-2-yl)pyrrolidine-1-carboxylate

(5-carbamoyl-2-adamantyl) 3-(5-carbamoylpyrimidin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 58171539) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is (5-carbamoyl-2-adamantyl) 3-(5-carbamoylpyrimidin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-2-adamantyl) 3-(5-carbamoylpyrimidin-2-yl)pyrrolidine-1-carboxylate
PubChem CID58171539
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name(5-carbamoyl-2-adamantyl) 3-(5-carbamoylpyrimidin-2-yl)pyrrolidine-1-carboxylate
SMILESNC(=O)c1cnc(C2CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)nc1
InChIInChI=1S/C21H27N5O4/c22-17(27)15-8-24-18(25-9-15)12-1-2-26(10-12)20(29)30-16-13-3-11-4-14(16)7-21(5-11,6-13)19(23)28/h8-9,11-14,16H,1-7,10H2,(H2,22,27)(H2,23,28)
InChIKeyHCUWAUSAZRWSMN-UHFFFAOYSA-N
XLogP1.18
TPSA141.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-2-adamantyl) 3-(5-carbamoylpyrimidin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of (5-carbamoyl-2-adamantyl) 3-(5-carbamoylpyrimidin-2-yl)pyrrolidine-1-carboxylate (CID 58171539) is (5-carbamoyl-2-adamantyl) 3-(5-carbamoylpyrimidin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-2-adamantyl) 3-(5-carbamoylpyrimidin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-2-adamantyl) 3-(5-carbamoylpyrimidin-2-yl)pyrrolidine-1-carboxylate is NC(=O)c1cnc(C2CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)nc1.
What is the InChIKey of (5-carbamoyl-2-adamantyl) 3-(5-carbamoylpyrimidin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is HCUWAUSAZRWSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c22-17(27)15-8-24-18(25-9-15)12-1-2-26(10-12)20(29)30-16-13-3-11-4-14(16)7-21(5-11,6-13)19(23)28/h8-9,11-14,16H,1-7,10H2,(H2,22,27)(H2,23,28).
What are the key properties of (5-carbamoyl-2-adamantyl) 3-(5-carbamoylpyrimidin-2-yl)pyrrolidine-1-carboxylate?
(5-carbamoyl-2-adamantyl) 3-(5-carbamoylpyrimidin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-2-adamantyl) 3-(5-carbamoylpyrimidin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58171539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).