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

C25H32N4O6S — CID 87877957

IUPAC2-[4-[[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid
SMILESCC(C)(C)NC(=O)N(S)c1ccc(OC(=O)N2CCC(COc3ccc(CC(=O)O)cc3)CC2)nc1
InChIInChI=1S/C25H32N4O6S/c1-25(2,3)27-23(32)29(36)19-6-9-21(26-15-19)35-24(33)28-12-10-18(11-13-28)16-34-20-7-4-17(5-8-20)14-22(30)31/h4-9,15,18,36H,10-14,16H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyVTHGLJGWXAJVIO-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.16
Rot. Bonds7

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

2-[4-[[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid (PubChem CID 87877957) has the molecular formula C25H32N4O6S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[4-[[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid
PubChem CID87877957
Molecular FormulaC25H32N4O6S
Molecular Weight516.62 g/mol
Exact Mass516.20
IUPAC Name2-[4-[[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid
SMILESCC(C)(C)NC(=O)N(S)c1ccc(OC(=O)N2CCC(COc3ccc(CC(=O)O)cc3)CC2)nc1
InChIInChI=1S/C25H32N4O6S/c1-25(2,3)27-23(32)29(36)19-6-9-21(26-15-19)35-24(33)28-12-10-18(11-13-28)16-34-20-7-4-17(5-8-20)14-22(30)31/h4-9,15,18,36H,10-14,16H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyVTHGLJGWXAJVIO-UHFFFAOYSA-N
XLogP4.16
TPSA121.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 87877673
[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate
CID 87877675
[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 87882841
[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
CID 57464148
[4-[(5-chloro-2-pyridinyl)oxy]phenyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate
CID 11180334
[4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid
CID 159286577
4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-(2-pyridin-3-yloxyethyl)phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate
CID 157082647
2-(4-chlorophenyl)-1-[4-[(4-hydroxyphenoxy)methyl]piperidin-1-yl]ethanone
CID 71060557
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]pyridine-3-carboxylic acid
CID 19034100
isoquinolin-3-yl 4-benzylpiperidine-1-carboxylate
CID 59825511

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid (CID 87877957) is 2-[4-[[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid is CC(C)(C)NC(=O)N(S)c1ccc(OC(=O)N2CCC(COc3ccc(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]methoxy]phenyl]acetic acid?
The InChIKey is VTHGLJGWXAJVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6S/c1-25(2,3)27-23(32)29(36)19-6-9-21(26-15-19)35-24(33)28-12-10-18(11-13-28)16-34-20-7-4-17(5-8-20)14-22(30)31/h4-9,15,18,36H,10-14,16H2,1-3H3,(H,27,32)(H,30,31).
What are the key properties of 2-[4-[[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid?
2-[4-[[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid has a molecular weight of 516.62 g/mol, XLogP of 4.16, 7 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]methoxy]phenyl]acetic acid is sourced from PubChem (CID 87877957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).