(2S)-N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide

C47H71N7O7 — CID 134212798

About (2S)-N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide

(2S)-N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide (PubChem CID 134212798) has the molecular formula C47H71N7O7 and a molecular weight of 846.13 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide
• PubChem CID: 134212798
• Molecular Formula: C47H71N7O7
• Molecular Weight: 846.13 g/mol
• Exact Mass: 845.54
• IUPAC Name: (2S)-N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide
• SMILES: CCCCCC(=O)N/N=C(/C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)[C@@]1(C)CO1
• InChI: InChI=1S/C47H71N7O7/c1-7-8-11-20-41(55)52-53-43(47(6)32-61-47)39(29-34(4)5)50-46(59)40(30-36-18-14-10-15-19-36)51-45(58)38(23-21-33(2)3)49-44(57)37(24-22-35-16-12-9-13-17-35)48-42(56)31-54-25-27-60-28-26-54/h9-10,12-19,33-34,37-40H,7-8,11,20-32H2,1-6H3,(H,48,56)(H,49,57)(H,50,59)(H,51,58)(H,52,55)/b53-43-/t37-,38-,39?,40-,47+/m0/s1
• InChIKey: RJMPTDPEIYWTJR-JBHVDYIQSA-N
• XLogP: 4.46
• TPSA: 182.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	846.13
LogP ≤ 5	4.46
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 (2S)-N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide (CID 134212798) is (2S)-N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide is CCCCCC(=O)N/N=C(/C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)[C@@]1(C)CO1.

What is the InChIKey of (2S)-N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide?

The InChIKey is RJMPTDPEIYWTJR-JBHVDYIQSA-N. The full InChI is InChI=1S/C47H71N7O7/c1-7-8-11-20-41(55)52-53-43(47(6)32-61-47)39(29-34(4)5)50-46(59)40(30-36-18-14-10-15-19-36)51-45(58)38(23-21-33(2)3)49-44(57)37(24-22-35-16-12-9-13-17-35)48-42(56)31-54-25-27-60-28-26-54/h9-10,12-19,33-34,37-40H,7-8,11,20-32H2,1-6H3,(H,48,56)(H,49,57)(H,50,59)(H,51,58)(H,52,55)/b53-43-/t37-,38-,39?,40-,47+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide?

(2S)-N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide has a molecular weight of 846.13 g/mol, XLogP of 4.46, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(1Z)-1-(hexanoylhydrazinylidene)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]hexanamide is sourced from PubChem (CID 134212798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).