[4-[4-(oxan-2-yloxyamino)-4-oxobutyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate

C35H43N3O8 — CID 87232362

About [4-[4-(oxan-2-yloxyamino)-4-oxobutyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate

[4-[4-(oxan-2-yloxyamino)-4-oxobutyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate (PubChem CID 87232362) has the molecular formula C35H43N3O8 and a molecular weight of 633.74 g/mol. Its IUPAC name is [4-[4-(oxan-2-yloxyamino)-4-oxobutyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate.

Molecular Properties

• Compound Name: [4-[4-(oxan-2-yloxyamino)-4-oxobutyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate
• PubChem CID: 87232362
• Molecular Formula: C35H43N3O8
• Molecular Weight: 633.74 g/mol
• Exact Mass: 633.31
• IUPAC Name: [4-[4-(oxan-2-yloxyamino)-4-oxobutyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cn1)C(=O)Oc1ccc(CCCC(=O)NOC2CCCCO2)cc1
• InChI: InChI=1S/C35H43N3O8/c1-35(2,3)45-34(41)37-30(22-27-17-20-29(23-36-27)43-24-26-10-5-4-6-11-26)33(40)44-28-18-15-25(16-19-28)12-9-13-31(39)38-46-32-14-7-8-21-42-32/h4-6,10-11,15-20,23,30,32H,7-9,12-14,21-22,24H2,1-3H3,(H,37,41)(H,38,39)
• InChIKey: XBMWCQXNBARXEI-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 134.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.74
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(oxan-2-yloxyamino)-4-oxobutyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate?

The IUPAC name of [4-[4-(oxan-2-yloxyamino)-4-oxobutyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate (CID 87232362) is [4-[4-(oxan-2-yloxyamino)-4-oxobutyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate.

What is the SMILES notation for [4-[4-(oxan-2-yloxyamino)-4-oxobutyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate?

The canonical SMILES for [4-[4-(oxan-2-yloxyamino)-4-oxobutyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate is CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cn1)C(=O)Oc1ccc(CCCC(=O)NOC2CCCCO2)cc1.

What is the InChIKey of [4-[4-(oxan-2-yloxyamino)-4-oxobutyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate?

The InChIKey is XBMWCQXNBARXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O8/c1-35(2,3)45-34(41)37-30(22-27-17-20-29(23-36-27)43-24-26-10-5-4-6-11-26)33(40)44-28-18-15-25(16-19-28)12-9-13-31(39)38-46-32-14-7-8-21-42-32/h4-6,10-11,15-20,23,30,32H,7-9,12-14,21-22,24H2,1-3H3,(H,37,41)(H,38,39).

What are the key properties of [4-[4-(oxan-2-yloxyamino)-4-oxobutyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate?

[4-[4-(oxan-2-yloxyamino)-4-oxobutyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate has a molecular weight of 633.74 g/mol, XLogP of 5.60, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(oxan-2-yloxyamino)-4-oxobutyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate is sourced from PubChem (CID 87232362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).