2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid

C31H42F2N2O4S — CID 162600032

IUPAC2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESCC1CC23C[C@@](OC(F)F)(C1)CC2C3CCCC(=O)c1ccc(N2CC[C@@H](CC(=O)O)C2)nc1SC1CCCC1
InChIInChI=1S/C31H42F2N2O4S/c1-19-14-30(39-29(32)33)16-24-23(31(24,15-19)18-30)7-4-8-25(36)22-9-10-26(34-28(22)40-21-5-2-3-6-21)35-12-11-20(17-35)13-27(37)38/h9-10,19-21,23-24,29H,2-8,11-18H2,1H3,(H,37,38)/t19?,20-,23?,24?,30+,31?/m0/s1
InChIKeyHPBZVOUBJFVJDM-UYGKLMBHSA-N
MW576.75 g/mol
LogP7.20
Rot. Bonds12

About 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid

2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid (PubChem CID 162600032) has the molecular formula C31H42F2N2O4S and a molecular weight of 576.75 g/mol. Its IUPAC name is 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
PubChem CID162600032
Molecular FormulaC31H42F2N2O4S
Molecular Weight576.75 g/mol
Exact Mass576.28
IUPAC Name2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESCC1CC23C[C@@](OC(F)F)(C1)CC2C3CCCC(=O)c1ccc(N2CC[C@@H](CC(=O)O)C2)nc1SC1CCCC1
InChIInChI=1S/C31H42F2N2O4S/c1-19-14-30(39-29(32)33)16-24-23(31(24,15-19)18-30)7-4-8-25(36)22-9-10-26(34-28(22)40-21-5-2-3-6-21)35-12-11-20(17-35)13-27(37)38/h9-10,19-21,23-24,29H,2-8,11-18H2,1H3,(H,37,38)/t19?,20-,23?,24?,30+,31?/m0/s1
InChIKeyHPBZVOUBJFVJDM-UYGKLMBHSA-N
XLogP7.20
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.75
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid (CID 162600032) is 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid is CC1CC23C[C@@](OC(F)F)(C1)CC2C3CCCC(=O)c1ccc(N2CC[C@@H](CC(=O)O)C2)nc1SC1CCCC1.
What is the InChIKey of 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is HPBZVOUBJFVJDM-UYGKLMBHSA-N. The full InChI is InChI=1S/C31H42F2N2O4S/c1-19-14-30(39-29(32)33)16-24-23(31(24,15-19)18-30)7-4-8-25(36)22-9-10-26(34-28(22)40-21-5-2-3-6-21)35-12-11-20(17-35)13-27(37)38/h9-10,19-21,23-24,29H,2-8,11-18H2,1H3,(H,37,38)/t19?,20-,23?,24?,30+,31?/m0/s1.
What are the key properties of 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 576.75 g/mol, XLogP of 7.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[4-[(5R)-5-(difluoromethoxy)-7-methyl-2-tricyclo[3.3.1.01,3]nonanyl]butanoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 162600032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).