N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide

C32H37N5O3 — CID 20810346

IUPACN-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2CCCCC(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C32H37N5O3/c1-32(2,3)24-12-14-25(15-13-24)37-26(20-29(36-37)23-7-6-18-34-21-23)8-4-5-9-30(39)35-31(40)28(33)19-22-10-16-27(38)17-11-22/h6-7,10-18,20-21,28,38H,4-5,8-9,19,33H2,1-3H3,(H,35,39,40)/t28-/m0/s1
InChIKeyZBVGKFZYFFMQJP-NDEPHWFRSA-N
MW539.68 g/mol
LogP4.86
Rot. Bonds10

About N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide

N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide (PubChem CID 20810346) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide
PubChem CID20810346
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC NameN-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide
SMILESCC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2CCCCC(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C32H37N5O3/c1-32(2,3)24-12-14-25(15-13-24)37-26(20-29(36-37)23-7-6-18-34-21-23)8-4-5-9-30(39)35-31(40)28(33)19-22-10-16-27(38)17-11-22/h6-7,10-18,20-21,28,38H,4-5,8-9,19,33H2,1-3H3,(H,35,39,40)/t28-/m0/s1
InChIKeyZBVGKFZYFFMQJP-NDEPHWFRSA-N
XLogP4.86
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide?
The IUPAC name of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide (CID 20810346) is N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide.
What is the SMILES notation for N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide?
The canonical SMILES for N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide is CC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2CCCCC(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1.
What is the InChIKey of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide?
The InChIKey is ZBVGKFZYFFMQJP-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-32(2,3)24-12-14-25(15-13-24)37-26(20-29(36-37)23-7-6-18-34-21-23)8-4-5-9-30(39)35-31(40)28(33)19-22-10-16-27(38)17-11-22/h6-7,10-18,20-21,28,38H,4-5,8-9,19,33H2,1-3H3,(H,35,39,40)/t28-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide?
N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide has a molecular weight of 539.68 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-5-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]pentanamide is sourced from PubChem (CID 20810346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).