2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid

C25H35N3O4S — CID 24947721

IUPAC2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid
SMILESCCCSc1nc(N2CC[C@H](OCC(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H35N3O4S/c1-2-7-33-25-20(3-4-21(26-25)28-6-5-19(13-28)32-14-22(29)30)24(31)27-23-17-9-15-8-16(11-17)12-18(23)10-15/h3-4,15-19,23H,2,5-14H2,1H3,(H,27,31)(H,29,30)/t15?,16?,17?,18?,19-,23?/m0/s1
InChIKeyMKSPWHYSFNAPNY-XDNQBYJPSA-N
MW473.64 g/mol
LogP3.82
Rot. Bonds9

About 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid

2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid (PubChem CID 24947721) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid
PubChem CID24947721
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid
SMILESCCCSc1nc(N2CC[C@H](OCC(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H35N3O4S/c1-2-7-33-25-20(3-4-21(26-25)28-6-5-19(13-28)32-14-22(29)30)24(31)27-23-17-9-15-8-16(11-17)12-18(23)10-15/h3-4,15-19,23H,2,5-14H2,1H3,(H,27,31)(H,29,30)/t15?,16?,17?,18?,19-,23?/m0/s1
InChIKeyMKSPWHYSFNAPNY-XDNQBYJPSA-N
XLogP3.82
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid (CID 24947721) is 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid is CCCSc1nc(N2CC[C@H](OCC(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid?
The InChIKey is MKSPWHYSFNAPNY-XDNQBYJPSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-2-7-33-25-20(3-4-21(26-25)28-6-5-19(13-28)32-14-22(29)30)24(31)27-23-17-9-15-8-16(11-17)12-18(23)10-15/h3-4,15-19,23H,2,5-14H2,1H3,(H,27,31)(H,29,30)/t15?,16?,17?,18?,19-,23?/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid?
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 473.64 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 24947721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).