(2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide

About (2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide

(2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide (PubChem CID 101428829) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is (2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide.

Molecular Properties

Compound Name	(2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide
PubChem CID	101428829
Molecular Formula	C25H32N4O5
Molecular Weight	468.55 g/mol
Exact Mass	468.24
IUPAC Name	(2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide
SMILES	CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCCc1ccc(O)cc1)C(=O)NCCc1ccccn1
InChI	InChI=1S/C25H32N4O5/c1-16(2)15-20(23(31)27-14-11-18-5-3-4-12-26-18)29-25(33)22-21(34-22)24(32)28-13-10-17-6-8-19(30)9-7-17/h3-9,12,16,20-22,30H,10-11,13-15H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)/t20-,21-,22-/m0/s1
InChIKey	WUUMYNOZNADPRS-FKBYEOEOSA-N
XLogP	1.10
TPSA	132.95 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide?

The IUPAC name of (2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide (CID 101428829) is (2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide.

What is the SMILES notation for (2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide?

The canonical SMILES for (2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide is CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCCc1ccc(O)cc1)C(=O)NCCc1ccccn1.

What is the InChIKey of (2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide?

The InChIKey is WUUMYNOZNADPRS-FKBYEOEOSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-16(2)15-20(23(31)27-14-11-18-5-3-4-12-26-18)29-25(33)22-21(34-22)24(32)28-13-10-17-6-8-19(30)9-7-17/h3-9,12,16,20-22,30H,10-11,13-15H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)/t20-,21-,22-/m0/s1.

What are the key properties of (2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide?

(2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide has a molecular weight of 468.55 g/mol, XLogP of 1.10, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)pentan-2-yl]oxirane-2,3-dicarboxamide is sourced from PubChem (CID 101428829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).