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

C22H29N3O3S — CID 24948093

IUPAC(3R)-1-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCSc1nc(N2CC[C@@H](C(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H29N3O3S/c1-29-21-17(2-3-18(23-21)25-5-4-14(11-25)22(27)28)20(26)24-19-15-7-12-6-13(9-15)10-16(19)8-12/h2-3,12-16,19H,4-11H2,1H3,(H,24,26)(H,27,28)/t12?,13?,14-,15?,16?,19?/m1/s1
InChIKeyLPURRRBKLBZUPO-WFBUYENLSA-N
MW415.56 g/mol
LogP3.27
Rot. Bonds5

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

(3R)-1-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 24948093) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is (3R)-1-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID24948093
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name(3R)-1-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCSc1nc(N2CC[C@@H](C(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H29N3O3S/c1-29-21-17(2-3-18(23-21)25-5-4-14(11-25)22(27)28)20(26)24-19-15-7-12-6-13(9-15)10-16(19)8-12/h2-3,12-16,19H,4-11H2,1H3,(H,24,26)(H,27,28)/t12?,13?,14-,15?,16?,19?/m1/s1
InChIKeyLPURRRBKLBZUPO-WFBUYENLSA-N
XLogP3.27
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 24947908
1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 140530971
1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 59830774
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid
CID 58000859
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 140530992
[(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate
CID 68563935
1-[4-(2-adamantylcarbamoyl)phenyl]piperidine-4-carboxylic acid
CID 23655014
2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 140530996
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830696
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87317527
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24946111
[4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate
CID 87497878

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid (CID 24948093) is (3R)-1-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid is CSc1nc(N2CC[C@@H](C(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (3R)-1-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LPURRRBKLBZUPO-WFBUYENLSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-29-21-17(2-3-18(23-21)25-5-4-14(11-25)22(27)28)20(26)24-19-15-7-12-6-13(9-15)10-16(19)8-12/h2-3,12-16,19H,4-11H2,1H3,(H,24,26)(H,27,28)/t12?,13?,14-,15?,16?,19?/m1/s1.
What are the key properties of (3R)-1-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 415.56 g/mol, XLogP of 3.27, 5 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-methylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 24948093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).