N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-indazol-2-yl-3-methyl-1,2-oxazole-4-carboxamide

C22H19N5O4 — CID 142753772

IUPACN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-indazol-2-yl-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(-n2cc3ccccc3n2)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C22H19N5O4/c1-13-18(22(31-26-13)27-12-15-9-5-6-10-16(15)25-27)21(30)24-17(19(28)20(23)29)11-14-7-3-2-4-8-14/h2-10,12,17H,11H2,1H3,(H2,23,29)(H,24,30)/t17-/m0/s1
InChIKeyOPHHWWQPSQWZBE-KRWDZBQOSA-N
MW417.43 g/mol
LogP1.72
Rot. Bonds7

About N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-indazol-2-yl-3-methyl-1,2-oxazole-4-carboxamide

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-indazol-2-yl-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 142753772) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-indazol-2-yl-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-indazol-2-yl-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID142753772
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-indazol-2-yl-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(-n2cc3ccccc3n2)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C22H19N5O4/c1-13-18(22(31-26-13)27-12-15-9-5-6-10-16(15)25-27)21(30)24-17(19(28)20(23)29)11-14-7-3-2-4-8-14/h2-10,12,17H,11H2,1H3,(H2,23,29)(H,24,30)/t17-/m0/s1
InChIKeyOPHHWWQPSQWZBE-KRWDZBQOSA-N
XLogP1.72
TPSA133.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-indazol-2-yl-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-indazol-2-yl-3-methyl-1,2-oxazole-4-carboxamide (CID 142753772) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-indazol-2-yl-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-indazol-2-yl-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-indazol-2-yl-3-methyl-1,2-oxazole-4-carboxamide is Cc1noc(-n2cc3ccccc3n2)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O.
What is the InChIKey of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-indazol-2-yl-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is OPHHWWQPSQWZBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-13-18(22(31-26-13)27-12-15-9-5-6-10-16(15)25-27)21(30)24-17(19(28)20(23)29)11-14-7-3-2-4-8-14/h2-10,12,17H,11H2,1H3,(H2,23,29)(H,24,30)/t17-/m0/s1.
What are the key properties of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-indazol-2-yl-3-methyl-1,2-oxazole-4-carboxamide?
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-indazol-2-yl-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-indazol-2-yl-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 142753772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).