ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate

C35H56N4O9 — CID 101128890

About ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate

ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate (PubChem CID 101128890) has the molecular formula C35H56N4O9 and a molecular weight of 676.85 g/mol. Its IUPAC name is ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate.

Molecular Properties

• Compound Name: ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate
• PubChem CID: 101128890
• Molecular Formula: C35H56N4O9
• Molecular Weight: 676.85 g/mol
• Exact Mass: 676.40
• IUPAC Name: ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate
• SMILES: CCC(=O)Nc1cccc(NC(=O)CCCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C35H56N4O9/c1-11-26(40)37-24-14-12-15-25(36-24)38-27(41)16-13-17-28(42)39-35(21-18-29(43)46-32(2,3)4,22-19-30(44)47-33(5,6)7)23-20-31(45)48-34(8,9)10/h12,14-15H,11,13,16-23H2,1-10H3,(H,39,42)(H2,36,37,38,40,41)
• InChIKey: ONXIGKIYRXSSFX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 179.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.85
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate?

The IUPAC name of ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate (CID 101128890) is ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate.

What is the SMILES notation for ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate?

The canonical SMILES for ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate is CCC(=O)Nc1cccc(NC(=O)CCCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)n1.

What is the InChIKey of ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate?

The InChIKey is ONXIGKIYRXSSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N4O9/c1-11-26(40)37-24-14-12-15-25(36-24)38-27(41)16-13-17-28(42)39-35(21-18-29(43)46-32(2,3)4,22-19-30(44)47-33(5,6)7)23-20-31(45)48-34(8,9)10/h12,14-15H,11,13,16-23H2,1-10H3,(H,39,42)(H2,36,37,38,40,41).

What are the key properties of ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate?

ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate has a molecular weight of 676.85 g/mol, XLogP of 5.76, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[[5-oxo-5-[[6-(propanoylamino)-2-pyridinyl]amino]pentanoyl]amino]heptanedioate is sourced from PubChem (CID 101128890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).