N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide

C28H37N5O3 — CID 69251322

IUPACN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide
SMILESC[C@@H](O)[C@H](NC(=O)CCCCCc1cc(-c2ccccn2)nn1-c1ccc(C(C)(C)C)cc1)C(N)=O
InChIInChI=1S/C28H37N5O3/c1-19(34)26(27(29)36)31-25(35)12-7-5-6-10-22-18-24(23-11-8-9-17-30-23)32-33(22)21-15-13-20(14-16-21)28(2,3)4/h8-9,11,13-19,26,34H,5-7,10,12H2,1-4H3,(H2,29,36)(H,31,35)/t19-,26+/m1/s1
InChIKeyBNZYXEVCLOLJGH-BCHFMIIMSA-N
MW491.64 g/mol
LogP3.69
Rot. Bonds11

About N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide

N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide (PubChem CID 69251322) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide
PubChem CID69251322
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC NameN-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide
SMILESC[C@@H](O)[C@H](NC(=O)CCCCCc1cc(-c2ccccn2)nn1-c1ccc(C(C)(C)C)cc1)C(N)=O
InChIInChI=1S/C28H37N5O3/c1-19(34)26(27(29)36)31-25(35)12-7-5-6-10-22-18-24(23-11-8-9-17-30-23)32-33(22)21-15-13-20(14-16-21)28(2,3)4/h8-9,11,13-19,26,34H,5-7,10,12H2,1-4H3,(H2,29,36)(H,31,35)/t19-,26+/m1/s1
InChIKeyBNZYXEVCLOLJGH-BCHFMIIMSA-N
XLogP3.69
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide?
The IUPAC name of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide (CID 69251322) is N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide.
What is the SMILES notation for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide?
The canonical SMILES for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide is C[C@@H](O)[C@H](NC(=O)CCCCCc1cc(-c2ccccn2)nn1-c1ccc(C(C)(C)C)cc1)C(N)=O.
What is the InChIKey of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide?
The InChIKey is BNZYXEVCLOLJGH-BCHFMIIMSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-19(34)26(27(29)36)31-25(35)12-7-5-6-10-22-18-24(23-11-8-9-17-30-23)32-33(22)21-15-13-20(14-16-21)28(2,3)4/h8-9,11,13-19,26,34H,5-7,10,12H2,1-4H3,(H2,29,36)(H,31,35)/t19-,26+/m1/s1.
What are the key properties of N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide?
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide has a molecular weight of 491.64 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-6-[1-(4-tert-butylphenyl)-3-pyridin-2-ylpyrazol-5-yl]hexanamide is sourced from PubChem (CID 69251322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).