N-[(2S)-1-[(1-ethoxy-6-methyl-3-oxoheptan-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide

C31H50N4O6 — CID 129147912

About N-[(2S)-1-[(1-ethoxy-6-methyl-3-oxoheptan-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide

N-[(2S)-1-[(1-ethoxy-6-methyl-3-oxoheptan-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide (PubChem CID 129147912) has the molecular formula C31H50N4O6 and a molecular weight of 574.76 g/mol. Its IUPAC name is N-[(2S)-1-[(1-ethoxy-6-methyl-3-oxoheptan-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1-ethoxy-6-methyl-3-oxoheptan-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide
• PubChem CID: 129147912
• Molecular Formula: C31H50N4O6
• Molecular Weight: 574.76 g/mol
• Exact Mass: 574.37
• IUPAC Name: N-[(2S)-1-[(1-ethoxy-6-methyl-3-oxoheptan-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide
• SMILES: CCOCCC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)CN1CCOCC1
• InChI: InChI=1S/C31H50N4O6/c1-6-40-15-12-28(36)25(18-22(2)3)33-31(39)27(20-24-10-8-7-9-11-24)34-30(38)26(19-23(4)5)32-29(37)21-35-13-16-41-17-14-35/h7-11,22-23,25-27H,6,12-21H2,1-5H3,(H,32,37)(H,33,39)(H,34,38)/t25?,26?,27-/m0/s1
• InChIKey: LHPWMNWHKDEOIO-RCSZBHJWSA-N
• XLogP: 2.10
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.76
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-ethoxy-6-methyl-3-oxoheptan-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide?

The IUPAC name of N-[(2S)-1-[(1-ethoxy-6-methyl-3-oxoheptan-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide (CID 129147912) is N-[(2S)-1-[(1-ethoxy-6-methyl-3-oxoheptan-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide.

What is the SMILES notation for N-[(2S)-1-[(1-ethoxy-6-methyl-3-oxoheptan-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide?

The canonical SMILES for N-[(2S)-1-[(1-ethoxy-6-methyl-3-oxoheptan-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide is CCOCCC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)CN1CCOCC1.

What is the InChIKey of N-[(2S)-1-[(1-ethoxy-6-methyl-3-oxoheptan-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide?

The InChIKey is LHPWMNWHKDEOIO-RCSZBHJWSA-N. The full InChI is InChI=1S/C31H50N4O6/c1-6-40-15-12-28(36)25(18-22(2)3)33-31(39)27(20-24-10-8-7-9-11-24)34-30(38)26(19-23(4)5)32-29(37)21-35-13-16-41-17-14-35/h7-11,22-23,25-27H,6,12-21H2,1-5H3,(H,32,37)(H,33,39)(H,34,38)/t25?,26?,27-/m0/s1.

What are the key properties of N-[(2S)-1-[(1-ethoxy-6-methyl-3-oxoheptan-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide?

N-[(2S)-1-[(1-ethoxy-6-methyl-3-oxoheptan-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide has a molecular weight of 574.76 g/mol, XLogP of 2.10, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1-ethoxy-6-methyl-3-oxoheptan-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanamide is sourced from PubChem (CID 129147912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).