2-[4-[[5-[[4-[(5R)-3-acetyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenoxy]acetic acid

C30H32N4O5S — CID 58835082

IUPAC2-[4-[[5-[[4-[(5R)-3-acetyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenoxy]acetic acid
SMILESCC(=O)N1C[C@@H](c2ccccc2)N(C2CCN(Cc3ccc(Sc4ccc(OCC(=O)O)cc4)nc3)CC2)C1=O
InChIInChI=1S/C30H32N4O5S/c1-21(35)33-19-27(23-5-3-2-4-6-23)34(30(33)38)24-13-15-32(16-14-24)18-22-7-12-28(31-17-22)40-26-10-8-25(9-11-26)39-20-29(36)37/h2-12,17,24,27H,13-16,18-20H2,1H3,(H,36,37)/t27-/m0/s1
InChIKeyGJZNXHBQYCZHCV-MHZLTWQESA-N
MW560.68 g/mol
LogP4.69
Rot. Bonds9

About 2-[4-[[5-[[4-[(5R)-3-acetyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenoxy]acetic acid

2-[4-[[5-[[4-[(5R)-3-acetyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenoxy]acetic acid (PubChem CID 58835082) has the molecular formula C30H32N4O5S and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-[4-[[5-[[4-[(5R)-3-acetyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-[[4-[(5R)-3-acetyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenoxy]acetic acid
PubChem CID58835082
Molecular FormulaC30H32N4O5S
Molecular Weight560.68 g/mol
Exact Mass560.21
IUPAC Name2-[4-[[5-[[4-[(5R)-3-acetyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenoxy]acetic acid
SMILESCC(=O)N1C[C@@H](c2ccccc2)N(C2CCN(Cc3ccc(Sc4ccc(OCC(=O)O)cc4)nc3)CC2)C1=O
InChIInChI=1S/C30H32N4O5S/c1-21(35)33-19-27(23-5-3-2-4-6-23)34(30(33)38)24-13-15-32(16-14-24)18-22-7-12-28(31-17-22)40-26-10-8-25(9-11-26)39-20-29(36)37/h2-12,17,24,27H,13-16,18-20H2,1H3,(H,36,37)/t27-/m0/s1
InChIKeyGJZNXHBQYCZHCV-MHZLTWQESA-N
XLogP4.69
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[4-[(5R)-3-acetyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[5-[[4-[(5R)-3-acetyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenoxy]acetic acid (CID 58835082) is 2-[4-[[5-[[4-[(5R)-3-acetyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[5-[[4-[(5R)-3-acetyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[5-[[4-[(5R)-3-acetyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenoxy]acetic acid is CC(=O)N1C[C@@H](c2ccccc2)N(C2CCN(Cc3ccc(Sc4ccc(OCC(=O)O)cc4)nc3)CC2)C1=O.
What is the InChIKey of 2-[4-[[5-[[4-[(5R)-3-acetyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenoxy]acetic acid?
The InChIKey is GJZNXHBQYCZHCV-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32N4O5S/c1-21(35)33-19-27(23-5-3-2-4-6-23)34(30(33)38)24-13-15-32(16-14-24)18-22-7-12-28(31-17-22)40-26-10-8-25(9-11-26)39-20-29(36)37/h2-12,17,24,27H,13-16,18-20H2,1H3,(H,36,37)/t27-/m0/s1.
What are the key properties of 2-[4-[[5-[[4-[(5R)-3-acetyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenoxy]acetic acid?
2-[4-[[5-[[4-[(5R)-3-acetyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenoxy]acetic acid has a molecular weight of 560.68 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[4-[(5R)-3-acetyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 58835082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).