2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid

C30H41F2N3O4S — CID 70851223

IUPAC2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)N[C@H]3CCC4CC5C[C@@](OC(F)F)(C4)CC53)c(SC3CCCC3)n2)C1
InChIInChI=1S/C30H41F2N3O4S/c31-29(32)39-30-14-18-7-9-24(23(16-30)20(12-18)15-30)33-27(38)22-8-10-25(34-28(22)40-21-5-1-2-6-21)35-11-3-4-19(17-35)13-26(36)37/h8,10,18-21,23-24,29H,1-7,9,11-17H2,(H,33,38)(H,36,37)/t18?,19-,20?,23?,24-,30-/m0/s1
InChIKeyXAZUQALTHXJRIK-WWHDKZLPSA-N
MW577.74 g/mol
LogP6.11
Rot. Bonds9

About 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 70851223) has the molecular formula C30H41F2N3O4S and a molecular weight of 577.74 g/mol. Its IUPAC name is 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID70851223
Molecular FormulaC30H41F2N3O4S
Molecular Weight577.74 g/mol
Exact Mass577.28
IUPAC Name2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)N[C@H]3CCC4CC5C[C@@](OC(F)F)(C4)CC53)c(SC3CCCC3)n2)C1
InChIInChI=1S/C30H41F2N3O4S/c31-29(32)39-30-14-18-7-9-24(23(16-30)20(12-18)15-30)33-27(38)22-8-10-25(34-28(22)40-21-5-1-2-6-21)35-11-3-4-19(17-35)13-26(36)37/h8,10,18-21,23-24,29H,1-7,9,11-17H2,(H,33,38)(H,36,37)/t18?,19-,20?,23?,24-,30-/m0/s1
InChIKeyXAZUQALTHXJRIK-WWHDKZLPSA-N
XLogP6.11
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 70851223) is 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)N[C@H]3CCC4CC5C[C@@](OC(F)F)(C4)CC53)c(SC3CCCC3)n2)C1.
What is the InChIKey of 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is XAZUQALTHXJRIK-WWHDKZLPSA-N. The full InChI is InChI=1S/C30H41F2N3O4S/c31-29(32)39-30-14-18-7-9-24(23(16-30)20(12-18)15-30)33-27(38)22-8-10-25(34-28(22)40-21-5-1-2-6-21)35-11-3-4-19(17-35)13-26(36)37/h8,10,18-21,23-24,29H,1-7,9,11-17H2,(H,33,38)(H,36,37)/t18?,19-,20?,23?,24-,30-/m0/s1.
What are the key properties of 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 577.74 g/mol, XLogP of 6.11, 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-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70851223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).