(2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid

C28H32N2O4 — CID 11798204

IUPAC(2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2cc1C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C28H32N2O4/c31-25(29-16-28-13-17-8-18(14-28)10-19(9-17)15-28)22-11-20-4-1-2-5-21(20)12-23(22)26(32)30-7-3-6-24(30)27(33)34/h1-2,4-5,11-12,17-19,24H,3,6-10,13-16H2,(H,29,31)(H,33,34)/t17?,18?,19?,24-,28?/m1/s1
InChIKeyMRLWQRDGLSBGPP-RZNVFEIWSA-N
MW460.57 g/mol
LogP4.48
Rot. Bonds5

About (2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid

(2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 11798204) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is (2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID11798204
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name(2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2cc1C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C28H32N2O4/c31-25(29-16-28-13-17-8-18(14-28)10-19(9-17)15-28)22-11-20-4-1-2-5-21(20)12-23(22)26(32)30-7-3-6-24(30)27(33)34/h1-2,4-5,11-12,17-19,24H,3,6-10,13-16H2,(H,29,31)(H,33,34)/t17?,18?,19?,24-,28?/m1/s1
InChIKeyMRLWQRDGLSBGPP-RZNVFEIWSA-N
XLogP4.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 11798204) is (2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2cc1C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MRLWQRDGLSBGPP-RZNVFEIWSA-N. The full InChI is InChI=1S/C28H32N2O4/c31-25(29-16-28-13-17-8-18(14-28)10-19(9-17)15-28)22-11-20-4-1-2-5-21(20)12-23(22)26(32)30-7-3-6-24(30)27(33)34/h1-2,4-5,11-12,17-19,24H,3,6-10,13-16H2,(H,29,31)(H,33,34)/t17?,18?,19?,24-,28?/m1/s1.
What are the key properties of (2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 460.57 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11798204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).