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

C37H55N5O8 — CID 100969337

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

ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 100969337) has the molecular formula C37H55N5O8 and a molecular weight of 697.87 g/mol. Its IUPAC name is ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

• Compound Name: ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
• PubChem CID: 100969337
• Molecular Formula: C37H55N5O8
• Molecular Weight: 697.87 g/mol
• Exact Mass: 697.41
• IUPAC Name: ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
• SMILES: CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)CCCC(=O)Nc1ccc(-c2ccc(N)cn2)nc1
• InChI: InChI=1S/C37H55N5O8/c1-34(2,3)48-31(45)17-20-37(21-18-32(46)49-35(4,5)6,22-19-33(47)50-36(7,8)9)42-30(44)12-10-11-29(43)41-26-14-16-28(40-24-26)27-15-13-25(38)23-39-27/h13-16,23-24H,10-12,17-22,38H2,1-9H3,(H,41,43)(H,42,44)
• InChIKey: GZVKIJXKTHZMGP-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 188.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.87
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The IUPAC name of ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 100969337) is ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

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

The canonical SMILES for ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)CCCC(=O)Nc1ccc(-c2ccc(N)cn2)nc1.

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

The InChIKey is GZVKIJXKTHZMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N5O8/c1-34(2,3)48-31(45)17-20-37(21-18-32(46)49-35(4,5)6,22-19-33(47)50-36(7,8)9)42-30(44)12-10-11-29(43)41-26-14-16-28(40-24-26)27-15-13-25(38)23-39-27/h13-16,23-24H,10-12,17-22,38H2,1-9H3,(H,41,43)(H,42,44).

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

ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 697.87 g/mol, XLogP of 6.06, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 4-[[5-[[6-(5-amino-2-pyridinyl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 100969337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).