2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid

C28H37F2N3O4S — CID 59830787

IUPAC2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(c2ccc(C(=O)NC3C4CC5CC3CC(OC(F)F)(C5)C4)c(SC3CCCC3)n2)C1
InChIInChI=1S/C28H37F2N3O4S/c29-27(30)37-28-12-17-9-18(13-28)24(19(10-17)14-28)32-25(36)21-5-6-22(31-26(21)38-20-3-1-2-4-20)33-8-7-16(15-33)11-23(34)35/h5-6,16-20,24,27H,1-4,7-15H2,(H,32,36)(H,34,35)/t16-,17?,18?,19?,24?,28?/m0/s1
InChIKeyBPEWPDVEXCNKFP-MRQSJRMJSA-N
MW549.68 g/mol
LogP5.33
Rot. Bonds9

About 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid

2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid (PubChem CID 59830787) has the molecular formula C28H37F2N3O4S and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
PubChem CID59830787
Molecular FormulaC28H37F2N3O4S
Molecular Weight549.68 g/mol
Exact Mass549.25
IUPAC Name2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(c2ccc(C(=O)NC3C4CC5CC3CC(OC(F)F)(C5)C4)c(SC3CCCC3)n2)C1
InChIInChI=1S/C28H37F2N3O4S/c29-27(30)37-28-12-17-9-18(13-28)24(19(10-17)14-28)32-25(36)21-5-6-22(31-26(21)38-20-3-1-2-4-20)33-8-7-16(15-33)11-23(34)35/h5-6,16-20,24,27H,1-4,7-15H2,(H,32,36)(H,34,35)/t16-,17?,18?,19?,24?,28?/m0/s1
InChIKeyBPEWPDVEXCNKFP-MRQSJRMJSA-N
XLogP5.33
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid (CID 59830787) is 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCN(c2ccc(C(=O)NC3C4CC5CC3CC(OC(F)F)(C5)C4)c(SC3CCCC3)n2)C1.
What is the InChIKey of 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is BPEWPDVEXCNKFP-MRQSJRMJSA-N. The full InChI is InChI=1S/C28H37F2N3O4S/c29-27(30)37-28-12-17-9-18(13-28)24(19(10-17)14-28)32-25(36)21-5-6-22(31-26(21)38-20-3-1-2-4-20)33-8-7-16(15-33)11-23(34)35/h5-6,16-20,24,27H,1-4,7-15H2,(H,32,36)(H,34,35)/t16-,17?,18?,19?,24?,28?/m0/s1.
What are the key properties of 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 549.68 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 59830787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).