(3R)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid

C23H31N3O3S — CID 24947911

IUPAC(3R)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCCSc1nc(N2CC[C@@H](C(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H31N3O3S/c1-2-30-22-18(3-4-19(24-22)26-6-5-15(12-26)23(28)29)21(27)25-20-16-8-13-7-14(10-16)11-17(20)9-13/h3-4,13-17,20H,2,5-12H2,1H3,(H,25,27)(H,28,29)/t13?,14?,15-,16?,17?,20?/m1/s1
InChIKeyKXRYVJZOORPUHV-BWVQPMQLSA-N
MW429.59 g/mol
LogP3.66
Rot. Bonds6

About (3R)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid

(3R)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 24947911) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is (3R)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID24947911
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name(3R)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCCSc1nc(N2CC[C@@H](C(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H31N3O3S/c1-2-30-22-18(3-4-19(24-22)26-6-5-15(12-26)23(28)29)21(27)25-20-16-8-13-7-14(10-16)11-17(20)9-13/h3-4,13-17,20H,2,5-12H2,1H3,(H,25,27)(H,28,29)/t13?,14?,15-,16?,17?,20?/m1/s1
InChIKeyKXRYVJZOORPUHV-BWVQPMQLSA-N
XLogP3.66
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid (CID 24947911) is (3R)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid is CCSc1nc(N2CC[C@@H](C(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (3R)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KXRYVJZOORPUHV-BWVQPMQLSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-2-30-22-18(3-4-19(24-22)26-6-5-15(12-26)23(28)29)21(27)25-20-16-8-13-7-14(10-16)11-17(20)9-13/h3-4,13-17,20H,2,5-12H2,1H3,(H,25,27)(H,28,29)/t13?,14?,15-,16?,17?,20?/m1/s1.
What are the key properties of (3R)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 429.59 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 24947911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).