ethane;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-[4-[[4-(oxomethoxy)phenyl]methyl]morpholin-4-ium-4-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide;yttrium

C50H68N5O9Y- — CID 155645395

About ethane;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-[4-[[4-(oxomethoxy)phenyl]methyl]morpholin-4-ium-4-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide;yttrium

ethane;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-[4-[[4-(oxomethoxy)phenyl]methyl]morpholin-4-ium-4-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide;yttrium (PubChem CID 155645395) has the molecular formula C50H68N5O9Y- and a molecular weight of 972.03 g/mol. Its IUPAC name is ethane;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-[4-[[4-(oxomethoxy)phenyl]methyl]morpholin-4-ium-4-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide;yttrium.

Molecular Properties

• Compound Name: ethane;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-[4-[[4-(oxomethoxy)phenyl]methyl]morpholin-4-ium-4-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide;yttrium
• PubChem CID: 155645395
• Molecular Formula: C50H68N5O9Y-
• Molecular Weight: 972.03 g/mol
• Exact Mass: 971.41
• IUPAC Name: ethane;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-[4-[[4-(oxomethoxy)phenyl]methyl]morpholin-4-ium-4-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide;yttrium
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C[N+]1(Cc2ccc(O[C-]=O)cc2)CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.[CH2-]C.[Y]
• InChI: InChI=1S/C48H63N5O9.C2H5.Y/c1-33(2)26-40(44(56)48(5)31-62-48)50-47(59)42(28-36-14-10-7-11-15-36)52-46(58)41(27-34(3)4)51-45(57)39(21-18-35-12-8-6-9-13-35)49-43(55)30-53(22-24-60-25-23-53)29-37-16-19-38(20-17-37)61-32-54;1-2;/h6-17,19-20,33-34,39-42H,18,21-31H2,1-5H3,(H,49,55)(H,50,59)(H,51,57)(H,52,58);1H2,2H3;/q;-1;/t39-,40-,41-,42-,48+;;/m0../s1
• InChIKey: LIUYTYRULRBULR-VTOQEAHGSA-N
• XLogP: 4.58
• TPSA: 181.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	972.03
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-[4-[[4-(oxomethoxy)phenyl]methyl]morpholin-4-ium-4-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide;yttrium?

The IUPAC name of ethane;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-[4-[[4-(oxomethoxy)phenyl]methyl]morpholin-4-ium-4-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide;yttrium (CID 155645395) is ethane;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-[4-[[4-(oxomethoxy)phenyl]methyl]morpholin-4-ium-4-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide;yttrium.

What is the SMILES notation for ethane;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-[4-[[4-(oxomethoxy)phenyl]methyl]morpholin-4-ium-4-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide;yttrium?

The canonical SMILES for ethane;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-[4-[[4-(oxomethoxy)phenyl]methyl]morpholin-4-ium-4-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide;yttrium is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C[N+]1(Cc2ccc(O[C-]=O)cc2)CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.[CH2-]C.[Y].

What is the InChIKey of ethane;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-[4-[[4-(oxomethoxy)phenyl]methyl]morpholin-4-ium-4-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide;yttrium?

The InChIKey is LIUYTYRULRBULR-VTOQEAHGSA-N. The full InChI is InChI=1S/C48H63N5O9.C2H5.Y/c1-33(2)26-40(44(56)48(5)31-62-48)50-47(59)42(28-36-14-10-7-11-15-36)52-46(58)41(27-34(3)4)51-45(57)39(21-18-35-12-8-6-9-13-35)49-43(55)30-53(22-24-60-25-23-53)29-37-16-19-38(20-17-37)61-32-54;1-2;/h6-17,19-20,33-34,39-42H,18,21-31H2,1-5H3,(H,49,55)(H,50,59)(H,51,57)(H,52,58);1H2,2H3;/q;-1;/t39-,40-,41-,42-,48+;;/m0../s1.

What are the key properties of ethane;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-[4-[[4-(oxomethoxy)phenyl]methyl]morpholin-4-ium-4-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide;yttrium?

ethane;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-[4-[[4-(oxomethoxy)phenyl]methyl]morpholin-4-ium-4-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide;yttrium has a molecular weight of 972.03 g/mol, XLogP of 4.58, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-[4-[[4-(oxomethoxy)phenyl]methyl]morpholin-4-ium-4-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide;yttrium is sourced from PubChem (CID 155645395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).