(2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide

C30H35N5O4 — CID 137495674

About (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide

(2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 137495674) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
• PubChem CID: 137495674
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
• SMILES: Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4C)cc3C2=O)c1
• InChI: InChI=1S/C30H35N5O4/c1-18-5-4-6-21(13-18)26(17-36)33-28(37)20(3)35-16-23-8-7-22(14-25(23)29(35)38)27-19(2)15-31-30(34-27)32-24-9-11-39-12-10-24/h4-8,13-15,20,24,26,36H,9-12,16-17H2,1-3H3,(H,33,37)(H,31,32,34)/t20-,26-/m1/s1
• InChIKey: JBZVLLSPESZEOV-FQRUVTKNSA-N
• XLogP: 3.55
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?

The IUPAC name of (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (CID 137495674) is (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

What is the SMILES notation for (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?

The canonical SMILES for (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4C)cc3C2=O)c1.

What is the InChIKey of (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?

The InChIKey is JBZVLLSPESZEOV-FQRUVTKNSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-18-5-4-6-21(13-18)26(17-36)33-28(37)20(3)35-16-23-8-7-22(14-25(23)29(35)38)27-19(2)15-31-30(34-27)32-24-9-11-39-12-10-24/h4-8,13-15,20,24,26,36H,9-12,16-17H2,1-3H3,(H,33,37)(H,31,32,34)/t20-,26-/m1/s1.

What are the key properties of (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?

(2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 529.64 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 137495674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).