N-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

C33H26N6O4 — CID 67240160

IUPACN-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESO=C(NCc1nc2ccccc2o1)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C33H26N6O4/c40-30(33(42)35-21-29-36-26-15-7-8-16-28(26)43-29)27(20-22-10-3-1-4-11-22)37-32(41)24-14-9-18-34-31(24)39-19-17-25(38-39)23-12-5-2-6-13-23/h1-19,27H,20-21H2,(H,35,42)(H,37,41)/t27-/m1/s1
InChIKeyVUAQDUSCRRQJIZ-HHHXNRCGSA-N
MW570.61 g/mol
LogP4.30
Rot. Bonds10

About N-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

N-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 67240160) has the molecular formula C33H26N6O4 and a molecular weight of 570.61 g/mol. Its IUPAC name is N-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
PubChem CID67240160
Molecular FormulaC33H26N6O4
Molecular Weight570.61 g/mol
Exact Mass570.20
IUPAC NameN-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESO=C(NCc1nc2ccccc2o1)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C33H26N6O4/c40-30(33(42)35-21-29-36-26-15-7-8-16-28(26)43-29)27(20-22-10-3-1-4-11-22)37-32(41)24-14-9-18-34-31(24)39-19-17-25(38-39)23-12-5-2-6-13-23/h1-19,27H,20-21H2,(H,35,42)(H,37,41)/t27-/m1/s1
InChIKeyVUAQDUSCRRQJIZ-HHHXNRCGSA-N
XLogP4.30
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.61
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 67240160) is N-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is O=C(NCc1nc2ccccc2o1)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.
What is the InChIKey of N-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is VUAQDUSCRRQJIZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H26N6O4/c40-30(33(42)35-21-29-36-26-15-7-8-16-28(26)43-29)27(20-22-10-3-1-4-11-22)37-32(41)24-14-9-18-34-31(24)39-19-17-25(38-39)23-12-5-2-6-13-23/h1-19,27H,20-21H2,(H,35,42)(H,37,41)/t27-/m1/s1.
What are the key properties of N-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
N-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 570.61 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 67240160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).