3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid

C31H46N4O2 — CID 142033398

IUPAC3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid
SMILESCCn1nc(Cc2ccc(C)cc2)cc1C1CCN(CC2CCC(NC(CC3CCC3)C(=O)O)C2)CC1
InChIInChI=1S/C31H46N4O2/c1-3-35-30(20-28(33-35)17-24-9-7-22(2)8-10-24)26-13-15-34(16-14-26)21-25-11-12-27(18-25)32-29(31(36)37)19-23-5-4-6-23/h7-10,20,23,25-27,29,32H,3-6,11-19,21H2,1-2H3,(H,36,37)
InChIKeyNIIRRZKVSWPLDC-UHFFFAOYSA-N
MW506.74 g/mol
LogP5.38
Rot. Bonds11

About 3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid

3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid (PubChem CID 142033398) has the molecular formula C31H46N4O2 and a molecular weight of 506.74 g/mol. Its IUPAC name is 3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid
PubChem CID142033398
Molecular FormulaC31H46N4O2
Molecular Weight506.74 g/mol
Exact Mass506.36
IUPAC Name3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid
SMILESCCn1nc(Cc2ccc(C)cc2)cc1C1CCN(CC2CCC(NC(CC3CCC3)C(=O)O)C2)CC1
InChIInChI=1S/C31H46N4O2/c1-3-35-30(20-28(33-35)17-24-9-7-22(2)8-10-24)26-13-15-34(16-14-26)21-25-11-12-27(18-25)32-29(31(36)37)19-23-5-4-6-23/h7-10,20,23,25-27,29,32H,3-6,11-19,21H2,1-2H3,(H,36,37)
InChIKeyNIIRRZKVSWPLDC-UHFFFAOYSA-N
XLogP5.38
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.74
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid?
The IUPAC name of 3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid (CID 142033398) is 3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid?
The canonical SMILES for 3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid is CCn1nc(Cc2ccc(C)cc2)cc1C1CCN(CC2CCC(NC(CC3CCC3)C(=O)O)C2)CC1.
What is the InChIKey of 3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid?
The InChIKey is NIIRRZKVSWPLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O2/c1-3-35-30(20-28(33-35)17-24-9-7-22(2)8-10-24)26-13-15-34(16-14-26)21-25-11-12-27(18-25)32-29(31(36)37)19-23-5-4-6-23/h7-10,20,23,25-27,29,32H,3-6,11-19,21H2,1-2H3,(H,36,37).
What are the key properties of 3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid?
3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid has a molecular weight of 506.74 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid is sourced from PubChem (CID 142033398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).