N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C25H33N3O6 — CID 145343821

About N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 145343821) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• PubChem CID: 145343821
• Molecular Formula: C25H33N3O6
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.24
• IUPAC Name: N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc2c1OCCO2
• InChI: InChI=1S/C25H33N3O6/c29-15-18(14-17-9-10-26-23(17)30)27-25(32)20(13-16-5-2-1-3-6-16)28-24(31)19-7-4-8-21-22(19)34-12-11-33-21/h4,7-8,15-18,20H,1-3,5-6,9-14H2,(H,26,30)(H,27,32)(H,28,31)/t17-,18-,20-/m0/s1
• InChIKey: VELOWFIUXSLQLK-BJLQDIEVSA-N
• XLogP: 1.74
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 145343821) is N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc2c1OCCO2.

What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The InChIKey is VELOWFIUXSLQLK-BJLQDIEVSA-N. The full InChI is InChI=1S/C25H33N3O6/c29-15-18(14-17-9-10-26-23(17)30)27-25(32)20(13-16-5-2-1-3-6-16)28-24(31)19-7-4-8-21-22(19)34-12-11-33-21/h4,7-8,15-18,20H,1-3,5-6,9-14H2,(H,26,30)(H,27,32)(H,28,31)/t17-,18-,20-/m0/s1.

What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 471.55 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 145343821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).