methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate

C29H39F2N3O4S — CID 140530990

IUPACmethyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CCN(c2ccc(C(=O)NC3[C@H]4CC5C[C@H]3CC(OC(F)F)(C5)C4)c(SC3CCCC3)n2)C1
InChIInChI=1S/C29H39F2N3O4S/c1-37-24(35)12-17-8-9-34(16-17)23-7-6-22(27(32-23)39-21-4-2-3-5-21)26(36)33-25-19-10-18-11-20(25)15-29(13-18,14-19)38-28(30)31/h6-7,17-21,25,28H,2-5,8-16H2,1H3,(H,33,36)/t17-,18?,19-,20-,25?,29?/m0/s1
InChIKeyRDKWUONYQTXNNN-PYPYAMOHSA-N
MW563.71 g/mol
LogP5.42
Rot. Bonds9

About methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate

methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate (PubChem CID 140530990) has the molecular formula C29H39F2N3O4S and a molecular weight of 563.71 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate
PubChem CID140530990
Molecular FormulaC29H39F2N3O4S
Molecular Weight563.71 g/mol
Exact Mass563.26
IUPAC Namemethyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CCN(c2ccc(C(=O)NC3[C@H]4CC5C[C@H]3CC(OC(F)F)(C5)C4)c(SC3CCCC3)n2)C1
InChIInChI=1S/C29H39F2N3O4S/c1-37-24(35)12-17-8-9-34(16-17)23-7-6-22(27(32-23)39-21-4-2-3-5-21)26(36)33-25-19-10-18-11-20(25)15-29(13-18,14-19)38-28(30)31/h6-7,17-21,25,28H,2-5,8-16H2,1H3,(H,33,36)/t17-,18?,19-,20-,25?,29?/m0/s1
InChIKeyRDKWUONYQTXNNN-PYPYAMOHSA-N
XLogP5.42
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate (CID 140530990) is methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1CCN(c2ccc(C(=O)NC3[C@H]4CC5C[C@H]3CC(OC(F)F)(C5)C4)c(SC3CCCC3)n2)C1.
What is the InChIKey of methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate?
The InChIKey is RDKWUONYQTXNNN-PYPYAMOHSA-N. The full InChI is InChI=1S/C29H39F2N3O4S/c1-37-24(35)12-17-8-9-34(16-17)23-7-6-22(27(32-23)39-21-4-2-3-5-21)26(36)33-25-19-10-18-11-20(25)15-29(13-18,14-19)38-28(30)31/h6-7,17-21,25,28H,2-5,8-16H2,1H3,(H,33,36)/t17-,18?,19-,20-,25?,29?/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate?
methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate has a molecular weight of 563.71 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 140530990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).