(2R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

C32H41N5O6 — CID 6669663

About (2R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669663) has the molecular formula C32H41N5O6 and a molecular weight of 591.71 g/mol. Its IUPAC name is (2R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6669663
• Molecular Formula: C32H41N5O6
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.31
• IUPAC Name: (2R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: Cc1c([C@H]2C=C(C(=O)NCCCCC(=O)Nc3ccccc3N)O[C@@H](OCCCCO)C2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C32H41N5O6/c1-22-30(32(41)37(36(22)2)24-12-4-3-5-13-24)23-20-27(43-29(21-23)42-19-11-10-18-38)31(40)34-17-9-8-16-28(39)35-26-15-7-6-14-25(26)33/h3-7,12-15,20,23,29,38H,8-11,16-19,21,33H2,1-2H3,(H,34,40)(H,35,39)/t23-,29+/m0/s1
• InChIKey: PDKOJZAAABSKRS-MUAVYFROSA-N
• XLogP: 3.49
• TPSA: 149.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669663) is (2R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is Cc1c([C@H]2C=C(C(=O)NCCCCC(=O)Nc3ccccc3N)O[C@@H](OCCCCO)C2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of (2R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is PDKOJZAAABSKRS-MUAVYFROSA-N. The full InChI is InChI=1S/C32H41N5O6/c1-22-30(32(41)37(36(22)2)24-12-4-3-5-13-24)23-20-27(43-29(21-23)42-19-11-10-18-38)31(40)34-17-9-8-16-28(39)35-26-15-7-6-14-25(26)33/h3-7,12-15,20,23,29,38H,8-11,16-19,21,33H2,1-2H3,(H,34,40)(H,35,39)/t23-,29+/m0/s1.

What are the key properties of (2R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?

(2R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 591.71 g/mol, XLogP of 3.49, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).