N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-8-morpholin-4-yloctanamide

C46H69N5O7 — CID 24876301

About N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-8-morpholin-4-yloctanamide

N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-8-morpholin-4-yloctanamide (PubChem CID 24876301) has the molecular formula C46H69N5O7 and a molecular weight of 804.09 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-8-morpholin-4-yloctanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-8-morpholin-4-yloctanamide
• PubChem CID: 24876301
• Molecular Formula: C46H69N5O7
• Molecular Weight: 804.09 g/mol
• Exact Mass: 803.52
• IUPAC Name: N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-8-morpholin-4-yloctanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCCCCCCN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C46H69N5O7/c1-33(2)29-38(42(53)46(5)32-58-46)48-45(56)40(31-36-19-13-10-14-20-36)50-44(55)39(30-34(3)4)49-43(54)37(23-22-35-17-11-9-12-18-35)47-41(52)21-15-7-6-8-16-24-51-25-27-57-28-26-51/h9-14,17-20,33-34,37-40H,6-8,15-16,21-32H2,1-5H3,(H,47,52)(H,48,56)(H,49,54)(H,50,55)/t37-,38-,39-,40-,46+/m0/s1
• InChIKey: CUWHQUAXVXJZFY-WNFSZADGSA-N
• XLogP: 4.92
• TPSA: 158.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.09
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-8-morpholin-4-yloctanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-8-morpholin-4-yloctanamide (CID 24876301) is N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-8-morpholin-4-yloctanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-8-morpholin-4-yloctanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-8-morpholin-4-yloctanamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCCCCCCN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-8-morpholin-4-yloctanamide?

The InChIKey is CUWHQUAXVXJZFY-WNFSZADGSA-N. The full InChI is InChI=1S/C46H69N5O7/c1-33(2)29-38(42(53)46(5)32-58-46)48-45(56)40(31-36-19-13-10-14-20-36)50-44(55)39(30-34(3)4)49-43(54)37(23-22-35-17-11-9-12-18-35)47-41(52)21-15-7-6-8-16-24-51-25-27-57-28-26-51/h9-14,17-20,33-34,37-40H,6-8,15-16,21-32H2,1-5H3,(H,47,52)(H,48,56)(H,49,54)(H,50,55)/t37-,38-,39-,40-,46+/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-8-morpholin-4-yloctanamide?

N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-8-morpholin-4-yloctanamide has a molecular weight of 804.09 g/mol, XLogP of 4.92, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-8-morpholin-4-yloctanamide is sourced from PubChem (CID 24876301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).