(2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate

C64H96N6O14Y2 — CID 158664312

About (2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate

(2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate (PubChem CID 158664312) has the molecular formula C64H96N6O14Y2 and a molecular weight of 1351.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate
• PubChem CID: 158664312
• Molecular Formula: C64H96N6O14Y2
• Molecular Weight: 1351.31 g/mol
• Exact Mass: 1350.51
• IUPAC Name: (2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate
• SMILES: CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)O.CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)O.O.[Y].[Y]
• InChI: InChI=1S/2C23H34N2O5.C18H26N2O3.H2O.2Y/c2*1-17(2)14-21(23(28)29)24-22(27)19(9-8-18-6-4-3-5-7-18)15-20(26)16-25-10-12-30-13-11-25;1-12(2)9-15(16(21)18(3)11-23-18)20-17(22)14(19)10-13-7-5-4-6-8-13;;;/h2*3-7,17,19,21H,8-16H2,1-2H3,(H,24,27)(H,28,29);4-8,12,14-15H,9-11,19H2,1-3H3,(H,20,22);1H2;;/t19?,21-;19-,21+;14-,15-,18+;;;/m010.../s1
• InChIKey: XKMOIYDFMYHPCU-LOXGPHOJSA-N
• XLogP: 4.90
• TPSA: 308.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.31
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate?

The IUPAC name of (2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate (CID 158664312) is (2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate?

The canonical SMILES for (2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate is CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)O.CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)O.O.[Y].[Y].

What is the InChIKey of (2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate?

The InChIKey is XKMOIYDFMYHPCU-LOXGPHOJSA-N. The full InChI is InChI=1S/2C23H34N2O5.C18H26N2O3.H2O.2Y/c2*1-17(2)14-21(23(28)29)24-22(27)19(9-8-18-6-4-3-5-7-18)15-20(26)16-25-10-12-30-13-11-25;1-12(2)9-15(16(21)18(3)11-23-18)20-17(22)14(19)10-13-7-5-4-6-8-13;;;/h2*3-7,17,19,21H,8-16H2,1-2H3,(H,24,27)(H,28,29);4-8,12,14-15H,9-11,19H2,1-3H3,(H,20,22);1H2;;/t19?,21-;19-,21+;14-,15-,18+;;;/m010.../s1.

What are the key properties of (2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate?

(2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate has a molecular weight of 1351.31 g/mol, XLogP of 4.90, 32 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate is sourced from PubChem (CID 158664312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).