[4-[3-[(3R)-3-[[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(5-phenylmethoxy-3-pyridinyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidin-1-yl] 2,2-dimethylpropanoate

C38H54N4O7 — CID 174826934

About [4-[3-[(3R)-3-[[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(5-phenylmethoxy-3-pyridinyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[3-[(3R)-3-[[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(5-phenylmethoxy-3-pyridinyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174826934) has the molecular formula C38H54N4O7 and a molecular weight of 678.87 g/mol. Its IUPAC name is [4-[3-[(3R)-3-[[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(5-phenylmethoxy-3-pyridinyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[3-[(3R)-3-[[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(5-phenylmethoxy-3-pyridinyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidin-1-yl] 2,2-dimethylpropanoate
• PubChem CID: 174826934
• Molecular Formula: C38H54N4O7
• Molecular Weight: 678.87 g/mol
• Exact Mass: 678.40
• IUPAC Name: [4-[3-[(3R)-3-[[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(5-phenylmethoxy-3-pyridinyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidin-1-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(OC(=O)C(C)(C)C)CC2)C1)c1cncc(OCc2ccccc2)c1
• InChI: InChI=1S/C38H54N4O7/c1-37(2,3)36(46)49-42-19-16-27(17-20-42)14-15-33(43)41-18-10-13-29(25-41)35(45)40-32(22-34(44)48-38(4,5)6)30-21-31(24-39-23-30)47-26-28-11-8-7-9-12-28/h7-9,11-12,21,23-24,27,29,32H,10,13-20,22,25-26H2,1-6H3,(H,40,45)/t29-,32+/m1/s1
• InChIKey: HSMDLDMIOWNGLX-PPTMTGTBSA-N
• XLogP: 5.78
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.87
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-[3-[(3R)-3-[[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(5-phenylmethoxy-3-pyridinyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174826934) is [4-[3-[(3R)-3-[[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(5-phenylmethoxy-3-pyridinyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidin-1-yl] 2,2-dimethylpropanoate.

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

The canonical SMILES for [4-[3-[(3R)-3-[[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(5-phenylmethoxy-3-pyridinyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(OC(=O)C(C)(C)C)CC2)C1)c1cncc(OCc2ccccc2)c1.

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

The InChIKey is HSMDLDMIOWNGLX-PPTMTGTBSA-N. The full InChI is InChI=1S/C38H54N4O7/c1-37(2,3)36(46)49-42-19-16-27(17-20-42)14-15-33(43)41-18-10-13-29(25-41)35(45)40-32(22-34(44)48-38(4,5)6)30-21-31(24-39-23-30)47-26-28-11-8-7-9-12-28/h7-9,11-12,21,23-24,27,29,32H,10,13-20,22,25-26H2,1-6H3,(H,40,45)/t29-,32+/m1/s1.

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

[4-[3-[(3R)-3-[[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(5-phenylmethoxy-3-pyridinyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 678.87 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(3R)-3-[[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(5-phenylmethoxy-3-pyridinyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174826934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).