3-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

C41H59N5O7 — CID 156569243

About 3-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

3-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (PubChem CID 156569243) has the molecular formula C41H59N5O7 and a molecular weight of 733.95 g/mol. Its IUPAC name is 3-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• PubChem CID: 156569243
• Molecular Formula: C41H59N5O7
• Molecular Weight: 733.95 g/mol
• Exact Mass: 733.44
• IUPAC Name: 3-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• SMILES: CCC(C)C(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(CCc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1
• InChI: InChI=1S/C41H59N5O7/c1-6-29(4)36(45-39(50)32(19-17-30-13-9-7-10-14-30)42-35(47)26-46-21-23-52-24-22-46)40(51)43-33(20-18-31-15-11-8-12-16-31)38(49)44-34(25-28(2)3)37(48)41(5)27-53-41/h7-16,28-29,32-34,36H,6,17-27H2,1-5H3,(H,42,47)(H,43,51)(H,44,49)(H,45,50)/t29?,32-,33?,34?,36?,41?/m0/s1
• InChIKey: CIZTZLDIBULBAR-CVTCYBQPSA-N
• XLogP: 2.97
• TPSA: 158.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.95
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (CID 156569243) is 3-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

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

The canonical SMILES for 3-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is CCC(C)C(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(CCc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1.

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

The InChIKey is CIZTZLDIBULBAR-CVTCYBQPSA-N. The full InChI is InChI=1S/C41H59N5O7/c1-6-29(4)36(45-39(50)32(19-17-30-13-9-7-10-14-30)42-35(47)26-46-21-23-52-24-22-46)40(51)43-33(20-18-31-15-11-8-12-16-31)38(49)44-34(25-28(2)3)37(48)41(5)27-53-41/h7-16,28-29,32-34,36H,6,17-27H2,1-5H3,(H,42,47)(H,43,51)(H,44,49)(H,45,50)/t29?,32-,33?,34?,36?,41?/m0/s1.

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

3-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide has a molecular weight of 733.95 g/mol, XLogP of 2.97, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is sourced from PubChem (CID 156569243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).