[(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C32H49N3O7 — CID 162156881

About [(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

[(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 162156881) has the molecular formula C32H49N3O7 and a molecular weight of 587.76 g/mol. Its IUPAC name is [(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 162156881
• Molecular Formula: C32H49N3O7
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.36
• IUPAC Name: [(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: C=CCOc1cccc([C@H](OC(=O)[C@@H]2CCCN(C(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)N2)C(C)C)c1
• InChI: InChI=1S/C32H49N3O7/c1-10-17-40-24-14-11-13-23(18-24)28(21(4)5)41-31(39)26-15-12-16-35(34-26)30(38)22(6)33-29(37)25(20(2)3)19-27(36)42-32(7,8)9/h10-11,13-14,18,20-22,25-26,28,34H,1,12,15-17,19H2,2-9H3,(H,33,37)/t22-,25-,26-,28+/m0/s1
• InChIKey: JAQRFKYGIHTJSG-DYYCDWSUSA-N
• XLogP: 4.50
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of [(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 162156881) is [(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for [(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for [(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is C=CCOc1cccc([C@H](OC(=O)[C@@H]2CCCN(C(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)N2)C(C)C)c1.

What is the InChIKey of [(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is JAQRFKYGIHTJSG-DYYCDWSUSA-N. The full InChI is InChI=1S/C32H49N3O7/c1-10-17-40-24-14-11-13-23(18-24)28(21(4)5)41-31(39)26-15-12-16-35(34-26)30(38)22(6)33-29(37)25(20(2)3)19-27(36)42-32(7,8)9/h10-11,13-14,18,20-22,25-26,28,34H,1,12,15-17,19H2,2-9H3,(H,33,37)/t22-,25-,26-,28+/m0/s1.

What are the key properties of [(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

[(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 587.76 g/mol, XLogP of 4.50, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-methyl-1-(3-prop-2-enoxyphenyl)propyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 162156881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).