(2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid

C34H33N5O4 — CID 58636572

IUPAC(2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnn2c(N3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12
InChIInChI=1S/C34H33N5O4/c40-32(37-30(34(41)42)20-24-10-4-1-5-11-24)29-22-36-39-31(29)35-21-28(33(39)38-18-8-3-9-19-38)26-14-16-27(17-15-26)43-23-25-12-6-2-7-13-25/h1-2,4-7,10-17,21-22,30H,3,8-9,18-20,23H2,(H,37,40)(H,41,42)/t30-/m0/s1
InChIKeyBFXYIXRUTQKKAC-PMERELPUSA-N
MW575.67 g/mol
LogP5.39
Rot. Bonds10

About (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid

(2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid (PubChem CID 58636572) has the molecular formula C34H33N5O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid
PubChem CID58636572
Molecular FormulaC34H33N5O4
Molecular Weight575.67 g/mol
Exact Mass575.25
IUPAC Name(2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnn2c(N3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12
InChIInChI=1S/C34H33N5O4/c40-32(37-30(34(41)42)20-24-10-4-1-5-11-24)29-22-36-39-31(29)35-21-28(33(39)38-18-8-3-9-19-38)26-14-16-27(17-15-26)43-23-25-12-6-2-7-13-25/h1-2,4-7,10-17,21-22,30H,3,8-9,18-20,23H2,(H,37,40)(H,41,42)/t30-/m0/s1
InChIKeyBFXYIXRUTQKKAC-PMERELPUSA-N
XLogP5.39
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58636570
N-cyano-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15958107
3-phenyl-2-[[4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoyl]amino]propanoic acid
CID 58748865
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15958192
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
3-(4-phenylmethoxyphenyl)-2-[(6-pyridin-4-ylimidazo[1,2-a]pyridine-2-carbonyl)amino]propanoic acid
CID 59335657
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
(2S)-3-phenyl-2-(piperidine-1-carbonylamino)propanoic acid
CID 942242
(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
CID 104901968
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]amino]pentan-2-yl]azepane-1-carboxamide
CID 70059494
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid (CID 58636572) is (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnn2c(N3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12.
What is the InChIKey of (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid?
The InChIKey is BFXYIXRUTQKKAC-PMERELPUSA-N. The full InChI is InChI=1S/C34H33N5O4/c40-32(37-30(34(41)42)20-24-10-4-1-5-11-24)29-22-36-39-31(29)35-21-28(33(39)38-18-8-3-9-19-38)26-14-16-27(17-15-26)43-23-25-12-6-2-7-13-25/h1-2,4-7,10-17,21-22,30H,3,8-9,18-20,23H2,(H,37,40)(H,41,42)/t30-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid has a molecular weight of 575.67 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58636572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).