N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

C46H69N7O7 — CID 172986175

About N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (PubChem CID 172986175) has the molecular formula C46H69N7O7 and a molecular weight of 832.10 g/mol. Its IUPAC name is N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• PubChem CID: 172986175
• Molecular Formula: C46H69N7O7
• Molecular Weight: 832.10 g/mol
• Exact Mass: 831.53
• IUPAC Name: N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• SMILES: CCCCCC(=O)N/N=C(/C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)[C@@]1(C)CO1
• InChI: InChI=1S/C46H69N7O7/c1-7-8-11-20-40(54)51-52-42(46(6)31-60-46)37(27-32(2)3)48-45(58)39(29-35-18-14-10-15-19-35)50-44(57)38(28-33(4)5)49-43(56)36(22-21-34-16-12-9-13-17-34)47-41(55)30-53-23-25-59-26-24-53/h9-10,12-19,32-33,36-39H,7-8,11,20-31H2,1-6H3,(H,47,55)(H,48,58)(H,49,56)(H,50,57)(H,51,54)/b52-42-/t36-,37?,38?,39-,46+/m0/s1
• InChIKey: RPJCQFLBUWHXNL-WGWKHXBQSA-N
• XLogP: 4.07
• TPSA: 182.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	832.10
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The IUPAC name of N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (CID 172986175) is N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

What is the SMILES notation for N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The canonical SMILES for N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is CCCCCC(=O)N/N=C(/C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)[C@@]1(C)CO1.

What is the InChIKey of N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The InChIKey is RPJCQFLBUWHXNL-WGWKHXBQSA-N. The full InChI is InChI=1S/C46H69N7O7/c1-7-8-11-20-40(54)51-52-42(46(6)31-60-46)37(27-32(2)3)48-45(58)39(29-35-18-14-10-15-19-35)50-44(57)38(28-33(4)5)49-43(56)36(22-21-34-16-12-9-13-17-34)47-41(55)30-53-23-25-59-26-24-53/h9-10,12-19,32-33,36-39H,7-8,11,20-31H2,1-6H3,(H,47,55)(H,48,58)(H,49,56)(H,50,57)(H,51,54)/b52-42-/t36-,37?,38?,39-,46+/m0/s1.

What are the key properties of N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide has a molecular weight of 832.10 g/mol, XLogP of 4.07, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is sourced from PubChem (CID 172986175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).