(2R,5S)-2-benzyl-7-methyl-N-[(1Z,2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-[3-(1-methyltriazol-4-yl)propanoylhydrazinylidene]pentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide

C48H68N8O7 — CID 172964815

About (2R,5S)-2-benzyl-7-methyl-N-[(1Z,2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-[3-(1-methyltriazol-4-yl)propanoylhydrazinylidene]pentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide

(2R,5S)-2-benzyl-7-methyl-N-[(1Z,2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-[3-(1-methyltriazol-4-yl)propanoylhydrazinylidene]pentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide (PubChem CID 172964815) has the molecular formula C48H68N8O7 and a molecular weight of 869.12 g/mol. Its IUPAC name is (2R,5S)-2-benzyl-7-methyl-N-[(1Z,2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-[3-(1-methyltriazol-4-yl)propanoylhydrazinylidene]pentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5S)-2-benzyl-7-methyl-N-[(1Z,2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-[3-(1-methyltriazol-4-yl)propanoylhydrazinylidene]pentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide
• PubChem CID: 172964815
• Molecular Formula: C48H68N8O7
• Molecular Weight: 869.12 g/mol
• Exact Mass: 868.52
• IUPAC Name: (2R,5S)-2-benzyl-7-methyl-N-[(1Z,2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-[3-(1-methyltriazol-4-yl)propanoylhydrazinylidene]pentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)/C(=N/NC(=O)CCc1cn(C)nn1)[C@@]1(C)CO1
• InChI: InChI=1S/C48H68N8O7/c1-33(2)25-41(49-46(60)37(18-17-35-13-9-7-10-14-35)28-40(57)31-56-21-23-62-24-22-56)43(58)29-38(27-36-15-11-8-12-16-36)47(61)50-42(26-34(3)4)45(48(5)32-63-48)53-52-44(59)20-19-39-30-55(6)54-51-39/h7-16,30,33-34,37-38,41-42H,17-29,31-32H2,1-6H3,(H,49,60)(H,50,61)(H,52,59)/b53-45-/t37-,38-,41+,42+,48-/m1/s1
• InChIKey: MFXZYRJBSGOSAM-WTKQDNTNSA-N
• XLogP: 4.43
• TPSA: 189.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.12
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 (2R,5S)-2-benzyl-7-methyl-N-[(1Z,2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-[3-(1-methyltriazol-4-yl)propanoylhydrazinylidene]pentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide?

The IUPAC name of (2R,5S)-2-benzyl-7-methyl-N-[(1Z,2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-[3-(1-methyltriazol-4-yl)propanoylhydrazinylidene]pentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide (CID 172964815) is (2R,5S)-2-benzyl-7-methyl-N-[(1Z,2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-[3-(1-methyltriazol-4-yl)propanoylhydrazinylidene]pentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide.

What is the SMILES notation for (2R,5S)-2-benzyl-7-methyl-N-[(1Z,2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-[3-(1-methyltriazol-4-yl)propanoylhydrazinylidene]pentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide?

The canonical SMILES for (2R,5S)-2-benzyl-7-methyl-N-[(1Z,2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-[3-(1-methyltriazol-4-yl)propanoylhydrazinylidene]pentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)/C(=N/NC(=O)CCc1cn(C)nn1)[C@@]1(C)CO1.

What is the InChIKey of (2R,5S)-2-benzyl-7-methyl-N-[(1Z,2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-[3-(1-methyltriazol-4-yl)propanoylhydrazinylidene]pentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide?

The InChIKey is MFXZYRJBSGOSAM-WTKQDNTNSA-N. The full InChI is InChI=1S/C48H68N8O7/c1-33(2)25-41(49-46(60)37(18-17-35-13-9-7-10-14-35)28-40(57)31-56-21-23-62-24-22-56)43(58)29-38(27-36-15-11-8-12-16-36)47(61)50-42(26-34(3)4)45(48(5)32-63-48)53-52-44(59)20-19-39-30-55(6)54-51-39/h7-16,30,33-34,37-38,41-42H,17-29,31-32H2,1-6H3,(H,49,60)(H,50,61)(H,52,59)/b53-45-/t37-,38-,41+,42+,48-/m1/s1.

What are the key properties of (2R,5S)-2-benzyl-7-methyl-N-[(1Z,2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-[3-(1-methyltriazol-4-yl)propanoylhydrazinylidene]pentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide?

(2R,5S)-2-benzyl-7-methyl-N-[(1Z,2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-[3-(1-methyltriazol-4-yl)propanoylhydrazinylidene]pentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide has a molecular weight of 869.12 g/mol, XLogP of 4.43, 26 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-benzyl-7-methyl-N-[(1Z,2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-[3-(1-methyltriazol-4-yl)propanoylhydrazinylidene]pentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide is sourced from PubChem (CID 172964815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).