(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

IUPAC(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
SMILESCc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4C)cc3C2=O)c1
InChIInChI=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
InChIKeyJBZVLLSPESZEOV-FQRUVTKNSA-N
MW529.64 g/mol
LogP3.55
Rot. Bonds8

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 CID137495674
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
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
SMILESCc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4C)cc3C2=O)c1
InChIInChI=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
InChIKeyJBZVLLSPESZEOV-FQRUVTKNSA-N
XLogP3.55
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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).