[3-[1-[5-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propyl]-3-pyridinyl]-2-oxopropyl]phenyl] 2,2-dimethylpropanoate

C40H56N4O7 — CID 174826931

About [3-[1-[5-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propyl]-3-pyridinyl]-2-oxopropyl]phenyl] 2,2-dimethylpropanoate

[3-[1-[5-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propyl]-3-pyridinyl]-2-oxopropyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 174826931) has the molecular formula C40H56N4O7 and a molecular weight of 704.91 g/mol. Its IUPAC name is [3-[1-[5-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propyl]-3-pyridinyl]-2-oxopropyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[1-[5-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propyl]-3-pyridinyl]-2-oxopropyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 174826931
• Molecular Formula: C40H56N4O7
• Molecular Weight: 704.91 g/mol
• Exact Mass: 704.41
• IUPAC Name: [3-[1-[5-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propyl]-3-pyridinyl]-2-oxopropyl]phenyl] 2,2-dimethylpropanoate
• SMILES: CC(=O)C(c1cccc(OC(=O)C(C)(C)C)c1)c1cncc([C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)c1
• InChI: InChI=1S/C40H56N4O7/c1-26(45)36(28-10-8-12-32(21-28)50-38(49)39(2,3)4)31-20-30(23-42-24-31)33(22-35(47)51-40(5,6)7)43-37(48)29-11-9-19-44(25-29)34(46)14-13-27-15-17-41-18-16-27/h8,10,12,20-21,23-24,27,29,33,36,41H,9,11,13-19,22,25H2,1-7H3,(H,43,48)/t29-,33+,36?/m1/s1
• InChIKey: ALPNKPMGXCXWDK-WYCKGWPFSA-N
• XLogP: 5.66
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.91
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-[5-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propyl]-3-pyridinyl]-2-oxopropyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [3-[1-[5-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propyl]-3-pyridinyl]-2-oxopropyl]phenyl] 2,2-dimethylpropanoate (CID 174826931) is [3-[1-[5-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propyl]-3-pyridinyl]-2-oxopropyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [3-[1-[5-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propyl]-3-pyridinyl]-2-oxopropyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [3-[1-[5-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propyl]-3-pyridinyl]-2-oxopropyl]phenyl] 2,2-dimethylpropanoate is CC(=O)C(c1cccc(OC(=O)C(C)(C)C)c1)c1cncc([C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)c1.

What is the InChIKey of [3-[1-[5-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propyl]-3-pyridinyl]-2-oxopropyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is ALPNKPMGXCXWDK-WYCKGWPFSA-N. The full InChI is InChI=1S/C40H56N4O7/c1-26(45)36(28-10-8-12-32(21-28)50-38(49)39(2,3)4)31-20-30(23-42-24-31)33(22-35(47)51-40(5,6)7)43-37(48)29-11-9-19-44(25-29)34(46)14-13-27-15-17-41-18-16-27/h8,10,12,20-21,23-24,27,29,33,36,41H,9,11,13-19,22,25H2,1-7H3,(H,43,48)/t29-,33+,36?/m1/s1.

What are the key properties of [3-[1-[5-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propyl]-3-pyridinyl]-2-oxopropyl]phenyl] 2,2-dimethylpropanoate?

[3-[1-[5-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propyl]-3-pyridinyl]-2-oxopropyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 704.91 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[5-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propyl]-3-pyridinyl]-2-oxopropyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174826931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).