(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid

C24H33N3O3S — CID 24947908

IUPAC(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCCCSc1nc(N2CC[C@H](C(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H33N3O3S/c1-2-7-31-23-19(3-4-20(25-23)27-6-5-16(13-27)24(29)30)22(28)26-21-17-9-14-8-15(11-17)12-18(21)10-14/h3-4,14-18,21H,2,5-13H2,1H3,(H,26,28)(H,29,30)/t14?,15?,16-,17?,18?,21?/m0/s1
InChIKeyLLTNOCNNDPGMCN-ZAKJRURMSA-N
MW443.61 g/mol
LogP4.05
Rot. Bonds7

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

(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 24947908) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is (3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID24947908
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCCCSc1nc(N2CC[C@H](C(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H33N3O3S/c1-2-7-31-23-19(3-4-20(25-23)27-6-5-16(13-27)24(29)30)22(28)26-21-17-9-14-8-15(11-17)12-18(21)10-14/h3-4,14-18,21H,2,5-13H2,1H3,(H,26,28)(H,29,30)/t14?,15?,16-,17?,18?,21?/m0/s1
InChIKeyLLTNOCNNDPGMCN-ZAKJRURMSA-N
XLogP4.05
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 24948093
2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 140530996
1-[5-(hexan-3-ylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid
CID 58000857
2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid
CID 91443118
2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid
CID 24947351
N-(oxan-4-yl)-6-piperidin-1-yl-2-propylsulfanylpyridine-3-carboxamide
CID 141207988
[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl] cyclopropanecarboxylate
CID 67246238
1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 140530971
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid
CID 58000859
3-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid;2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 162253105
2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid
CID 24947349
1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 59830774

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid (CID 24947908) is (3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid is CCCSc1nc(N2CC[C@H](C(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LLTNOCNNDPGMCN-ZAKJRURMSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-2-7-31-23-19(3-4-20(25-23)27-6-5-16(13-27)24(29)30)22(28)26-21-17-9-14-8-15(11-17)12-18(21)10-14/h3-4,14-18,21H,2,5-13H2,1H3,(H,26,28)(H,29,30)/t14?,15?,16-,17?,18?,21?/m0/s1.
What are the key properties of (3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 443.61 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 24947908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).