2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid

C32H44N4O4S — CID 58835184

IUPAC2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid
SMILESCc1nc(Sc2ccc(CC(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2CC(C)C)CC1
InChIInChI=1S/C32H44N4O4S/c1-22(2)18-28-21-35(26-12-16-40-17-13-26)32(39)36(28)27-10-14-34(15-11-27)20-25-6-9-30(33-23(25)3)41-29-7-4-24(5-8-29)19-31(37)38/h4-9,22,26-28H,10-21H2,1-3H3,(H,37,38)/t28-/m1/s1
InChIKeyAIINWHSFXOUBIK-MUUNZHRXSA-N
MW580.80 g/mol
LogP5.46
Rot. Bonds10

About 2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid

2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid (PubChem CID 58835184) has the molecular formula C32H44N4O4S and a molecular weight of 580.80 g/mol. Its IUPAC name is 2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid
PubChem CID58835184
Molecular FormulaC32H44N4O4S
Molecular Weight580.80 g/mol
Exact Mass580.31
IUPAC Name2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid
SMILESCc1nc(Sc2ccc(CC(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2CC(C)C)CC1
InChIInChI=1S/C32H44N4O4S/c1-22(2)18-28-21-35(26-12-16-40-17-13-26)32(39)36(28)27-10-14-34(15-11-27)20-25-6-9-30(33-23(25)3)41-29-7-4-24(5-8-29)19-31(37)38/h4-9,22,26-28H,10-21H2,1-3H3,(H,37,38)/t28-/m1/s1
InChIKeyAIINWHSFXOUBIK-MUUNZHRXSA-N
XLogP5.46
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.80
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid (CID 58835184) is 2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid is Cc1nc(Sc2ccc(CC(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2CC(C)C)CC1.
What is the InChIKey of 2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid?
The InChIKey is AIINWHSFXOUBIK-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H44N4O4S/c1-22(2)18-28-21-35(26-12-16-40-17-13-26)32(39)36(28)27-10-14-34(15-11-27)20-25-6-9-30(33-23(25)3)41-29-7-4-24(5-8-29)19-31(37)38/h4-9,22,26-28H,10-21H2,1-3H3,(H,37,38)/t28-/m1/s1.
What are the key properties of 2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid?
2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid has a molecular weight of 580.80 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-methyl-5-[[4-[(5R)-5-(2-methylpropyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]sulfanyl]phenyl]acetic acid is sourced from PubChem (CID 58835184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).