2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid

C24H30N4O6S — CID 87877673

IUPAC2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
SMILESCC(C)(C)NC(=O)N(S)c1ccc(OC(=O)N2CCC(Oc3ccc(CC(=O)O)cc3)CC2)nc1
InChIInChI=1S/C24H30N4O6S/c1-24(2,3)26-22(31)28(35)17-6-9-20(25-15-17)34-23(32)27-12-10-19(11-13-27)33-18-7-4-16(5-8-18)14-21(29)30/h4-9,15,19,35H,10-14H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyFASHQSWREFSLLV-UHFFFAOYSA-N
MW502.59 g/mol
LogP3.91
Rot. Bonds6

About 2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid

2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid (PubChem CID 87877673) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
PubChem CID87877673
Molecular FormulaC24H30N4O6S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
SMILESCC(C)(C)NC(=O)N(S)c1ccc(OC(=O)N2CCC(Oc3ccc(CC(=O)O)cc3)CC2)nc1
InChIInChI=1S/C24H30N4O6S/c1-24(2,3)26-22(31)28(35)17-6-9-20(25-15-17)34-23(32)27-12-10-19(11-13-27)33-18-7-4-16(5-8-18)14-21(29)30/h4-9,15,19,35H,10-14H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyFASHQSWREFSLLV-UHFFFAOYSA-N
XLogP3.91
TPSA121.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid (CID 87877673) is 2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid is CC(C)(C)NC(=O)N(S)c1ccc(OC(=O)N2CCC(Oc3ccc(CC(=O)O)cc3)CC2)nc1.
What is the InChIKey of 2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid?
The InChIKey is FASHQSWREFSLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S/c1-24(2,3)26-22(31)28(35)17-6-9-20(25-15-17)34-23(32)27-12-10-19(11-13-27)33-18-7-4-16(5-8-18)14-21(29)30/h4-9,15,19,35H,10-14H2,1-3H3,(H,26,31)(H,29,30).
What are the key properties of 2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid?
2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid has a molecular weight of 502.59 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 87877673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).