N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane

C26H39N5O5 — CID 168880647

About N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane

N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane (PubChem CID 168880647) has the molecular formula C26H39N5O5 and a molecular weight of 501.63 g/mol. Its IUPAC name is N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane.

Molecular Properties

• Compound Name: N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane
• PubChem CID: 168880647
• Molecular Formula: C26H39N5O5
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.30
• IUPAC Name: N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane
• SMILES: CC(C)C.CN(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)CC(=O)NCC(C)(C)O
• InChI: InChI=1S/C22H29N5O5.C4H10/c1-22(2,32)14-24-18(28)10-19(29)26(3)13-20(30)27-12-15(9-17(27)11-23)21(31)25-16-7-5-4-6-8-16;1-4(2)3/h4-8,15,17,32H,9-10,12-14H2,1-3H3,(H,24,28)(H,25,31);4H,1-3H3
• InChIKey: MHRWRVYJRASHBP-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 142.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane?

The IUPAC name of N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane (CID 168880647) is N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane.

What is the SMILES notation for N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane?

The canonical SMILES for N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane is CC(C)C.CN(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)CC(=O)NCC(C)(C)O.

What is the InChIKey of N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane?

The InChIKey is MHRWRVYJRASHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5.C4H10/c1-22(2,32)14-24-18(28)10-19(29)26(3)13-20(30)27-12-15(9-17(27)11-23)21(31)25-16-7-5-4-6-8-16;1-4(2)3/h4-8,15,17,32H,9-10,12-14H2,1-3H3,(H,24,28)(H,25,31);4H,1-3H3.

What are the key properties of N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane?

N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane has a molecular weight of 501.63 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane is sourced from PubChem (CID 168880647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).