N-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

C31H32N6O5 — CID 87321127

IUPACN-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESO=C(NOCCN1CCOCC1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C31H32N6O5/c38-28(31(40)35-42-21-18-36-16-19-41-20-17-36)27(22-23-8-3-1-4-9-23)33-30(39)25-12-7-14-32-29(25)37-15-13-26(34-37)24-10-5-2-6-11-24/h1-15,27H,16-22H2,(H,33,39)(H,35,40)/t27-/m0/s1
InChIKeyPRBKNMKLCMZVAI-MHZLTWQESA-N
MW568.63 g/mol
LogP2.22
Rot. Bonds12

About N-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

N-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 87321127) has the molecular formula C31H32N6O5 and a molecular weight of 568.63 g/mol. Its IUPAC name is N-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
PubChem CID87321127
Molecular FormulaC31H32N6O5
Molecular Weight568.63 g/mol
Exact Mass568.24
IUPAC NameN-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESO=C(NOCCN1CCOCC1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C31H32N6O5/c38-28(31(40)35-42-21-18-36-16-19-41-20-17-36)27(22-23-8-3-1-4-9-23)33-30(39)25-12-7-14-32-29(25)37-15-13-26(34-37)24-10-5-2-6-11-24/h1-15,27H,16-22H2,(H,33,39)(H,35,40)/t27-/m0/s1
InChIKeyPRBKNMKLCMZVAI-MHZLTWQESA-N
XLogP2.22
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 87321127) is N-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is O=C(NOCCN1CCOCC1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.
What is the InChIKey of N-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is PRBKNMKLCMZVAI-MHZLTWQESA-N. The full InChI is InChI=1S/C31H32N6O5/c38-28(31(40)35-42-21-18-36-16-19-41-20-17-36)27(22-23-8-3-1-4-9-23)33-30(39)25-12-7-14-32-29(25)37-15-13-26(34-37)24-10-5-2-6-11-24/h1-15,27H,16-22H2,(H,33,39)(H,35,40)/t27-/m0/s1.
What are the key properties of N-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
N-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 568.63 g/mol, XLogP of 2.22, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 87321127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).