2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid

C33H50N6O10 — CID 170164598

About 2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid

2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid (PubChem CID 170164598) has the molecular formula C33H50N6O10 and a molecular weight of 690.79 g/mol. Its IUPAC name is 2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid
• PubChem CID: 170164598
• Molecular Formula: C33H50N6O10
• Molecular Weight: 690.79 g/mol
• Exact Mass: 690.36
• IUPAC Name: 2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCOCCNc1cncc(N2CCC[C@H](C(=O)Nc3ccc(=O)n(CC(=O)O)c3)C2)c1
• InChI: InChI=1S/C33H50N6O10/c1-33(2,3)49-32(44)36-9-12-46-14-16-48-18-17-47-15-13-45-11-8-35-27-19-28(21-34-20-27)38-10-4-5-25(22-38)31(43)37-26-6-7-29(40)39(23-26)24-30(41)42/h6-7,19-21,23,25,35H,4-5,8-18,22,24H2,1-3H3,(H,36,44)(H,37,43)(H,41,42)/t25-/m0/s1
• InChIKey: XDBQIQMYDOQCKJ-VWLOTQADSA-N
• XLogP: 2.19
• TPSA: 191.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.79
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?

The IUPAC name of 2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid (CID 170164598) is 2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid.

What is the SMILES notation for 2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?

The canonical SMILES for 2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid is CC(C)(C)OC(=O)NCCOCCOCCOCCOCCNc1cncc(N2CCC[C@H](C(=O)Nc3ccc(=O)n(CC(=O)O)c3)C2)c1.

What is the InChIKey of 2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?

The InChIKey is XDBQIQMYDOQCKJ-VWLOTQADSA-N. The full InChI is InChI=1S/C33H50N6O10/c1-33(2,3)49-32(44)36-9-12-46-14-16-48-18-17-47-15-13-45-11-8-35-27-19-28(21-34-20-27)38-10-4-5-25(22-38)31(43)37-26-6-7-29(40)39(23-26)24-30(41)42/h6-7,19-21,23,25,35H,4-5,8-18,22,24H2,1-3H3,(H,36,44)(H,37,43)(H,41,42)/t25-/m0/s1.

What are the key properties of 2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?

2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 690.79 g/mol, XLogP of 2.19, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 170164598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).