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

C29H39F2N3O4S — CID 70851173

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

2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid (PubChem CID 70851173) has the molecular formula C29H39F2N3O4S and a molecular weight of 563.71 g/mol. Its IUPAC name is 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
• PubChem CID: 70851173
• Molecular Formula: C29H39F2N3O4S
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.26
• IUPAC Name: 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1CCN(c2ccc(C(=O)NC3CCC4CC5C[C@@](OC(F)F)(C4)CC53)c(SC3CCCC3)n2)C1
• InChI: InChI=1S/C29H39F2N3O4S/c30-28(31)38-29-13-17-5-7-23(22(15-29)19(11-17)14-29)32-26(37)21-6-8-24(33-27(21)39-20-3-1-2-4-20)34-10-9-18(16-34)12-25(35)36/h6,8,17-20,22-23,28H,1-5,7,9-16H2,(H,32,37)(H,35,36)/t17?,18-,19?,22?,23?,29-/m0/s1
• InChIKey: ZBNOHKKQNLWDGG-VWQWULAUSA-N
• XLogP: 5.72
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid (CID 70851173) is 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCN(c2ccc(C(=O)NC3CCC4CC5C[C@@](OC(F)F)(C4)CC53)c(SC3CCCC3)n2)C1.

What is the InChIKey of 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?

The InChIKey is ZBNOHKKQNLWDGG-VWQWULAUSA-N. The full InChI is InChI=1S/C29H39F2N3O4S/c30-28(31)38-29-13-17-5-7-23(22(15-29)19(11-17)14-29)32-26(37)21-6-8-24(33-27(21)39-20-3-1-2-4-20)34-10-9-18(16-34)12-25(35)36/h6,8,17-20,22-23,28H,1-5,7,9-16H2,(H,32,37)(H,35,36)/t17?,18-,19?,22?,23?,29-/m0/s1.

What are the key properties of 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?

2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 563.71 g/mol, XLogP of 5.72, 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)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 70851173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).