tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate

C33H46N4O5 — CID 174826938

About tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate

tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate (PubChem CID 174826938) has the molecular formula C33H46N4O5 and a molecular weight of 578.75 g/mol. Its IUPAC name is tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
• PubChem CID: 174826938
• Molecular Formula: C33H46N4O5
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.35
• IUPAC Name: tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(OCc2ccccc2)c1
• InChI: InChI=1S/C33H46N4O5/c1-33(2,3)42-31(39)19-29(27-18-28(21-35-20-27)41-23-25-8-5-4-6-9-25)36-32(40)26-10-7-17-37(22-26)30(38)12-11-24-13-15-34-16-14-24/h4-6,8-9,18,20-21,24,26,29,34H,7,10-17,19,22-23H2,1-3H3,(H,36,40)/t26-,29?/m1/s1
• InChIKey: ACIKKAPDYDBDIT-QZWVJJBASA-N
• XLogP: 4.57
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate?

The IUPAC name of tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate (CID 174826938) is tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate is CC(C)(C)OC(=O)CC(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(OCc2ccccc2)c1.

What is the InChIKey of tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate?

The InChIKey is ACIKKAPDYDBDIT-QZWVJJBASA-N. The full InChI is InChI=1S/C33H46N4O5/c1-33(2,3)42-31(39)19-29(27-18-28(21-35-20-27)41-23-25-8-5-4-6-9-25)36-32(40)26-10-7-17-37(22-26)30(38)12-11-24-13-15-34-16-14-24/h4-6,8-9,18,20-21,24,26,29,34H,7,10-17,19,22-23H2,1-3H3,(H,36,40)/t26-,29?/m1/s1.

What are the key properties of tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate?

tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate has a molecular weight of 578.75 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 174826938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).