(2S)-N-[(2S)-1-[[(1Z)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxyimino]-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

C48H74N6O10 — CID 134212868

About (2S)-N-[(2S)-1-[[(1Z)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxyimino]-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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxyimino]-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 134212868) has the molecular formula C48H74N6O10 and a molecular weight of 895.15 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(1Z)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxyimino]-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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxyimino]-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: 134212868
• Molecular Formula: C48H74N6O10
• Molecular Weight: 895.15 g/mol
• Exact Mass: 894.55
• IUPAC Name: (2S)-N-[(2S)-1-[[(1Z)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxyimino]-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: COCCOCCOCCO/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/C48H74N6O10/c1-35(2)17-19-40(50-45(56)39(20-18-37-13-9-7-10-14-37)49-43(55)33-54-21-23-60-24-22-54)46(57)52-42(32-38-15-11-8-12-16-38)47(58)51-41(31-36(3)4)44(48(5)34-63-48)53-64-30-29-62-28-27-61-26-25-59-6/h7-16,35-36,39-42H,17-34H2,1-6H3,(H,49,55)(H,50,56)(H,51,58)(H,52,57)/b53-44-/t39-,40-,41?,42-,48+/m0/s1
• InChIKey: PQKRCHSKIBYLPK-LAYVKOMJSA-N
• XLogP: 3.46
• TPSA: 190.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.15
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxyimino]-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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxyimino]-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 134212868) is (2S)-N-[(2S)-1-[[(1Z)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxyimino]-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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxyimino]-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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxyimino]-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 COCCOCCOCCO/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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxyimino]-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 PQKRCHSKIBYLPK-LAYVKOMJSA-N. The full InChI is InChI=1S/C48H74N6O10/c1-35(2)17-19-40(50-45(56)39(20-18-37-13-9-7-10-14-37)49-43(55)33-54-21-23-60-24-22-54)46(57)52-42(32-38-15-11-8-12-16-38)47(58)51-41(31-36(3)4)44(48(5)34-63-48)53-64-30-29-62-28-27-61-26-25-59-6/h7-16,35-36,39-42H,17-34H2,1-6H3,(H,49,55)(H,50,56)(H,51,58)(H,52,57)/b53-44-/t39-,40-,41?,42-,48+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(1Z)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxyimino]-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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxyimino]-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 895.15 g/mol, XLogP of 3.46, 31 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(1Z)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxyimino]-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 134212868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).