ditert-butyl 4-(6-aminohexanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

C28H52N2O7 — CID 24746546

About ditert-butyl 4-(6-aminohexanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

ditert-butyl 4-(6-aminohexanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 24746546) has the molecular formula C28H52N2O7 and a molecular weight of 528.73 g/mol. Its IUPAC name is ditert-butyl 4-(6-aminohexanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

• Compound Name: ditert-butyl 4-(6-aminohexanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
• PubChem CID: 24746546
• Molecular Formula: C28H52N2O7
• Molecular Weight: 528.73 g/mol
• Exact Mass: 528.38
• IUPAC Name: ditert-butyl 4-(6-aminohexanoylamino)-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)CCCCCN
• InChI: InChI=1S/C28H52N2O7/c1-25(2,3)35-22(32)14-17-28(18-15-23(33)36-26(4,5)6,19-16-24(34)37-27(7,8)9)30-21(31)13-11-10-12-20-29/h10-20,29H2,1-9H3,(H,30,31)
• InChIKey: LCCIKDFVEWGPSV-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 134.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.73
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-(6-aminohexanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The IUPAC name of ditert-butyl 4-(6-aminohexanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 24746546) is ditert-butyl 4-(6-aminohexanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

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

The canonical SMILES for ditert-butyl 4-(6-aminohexanoylamino)-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)CCCCCN.

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

The InChIKey is LCCIKDFVEWGPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O7/c1-25(2,3)35-22(32)14-17-28(18-15-23(33)36-26(4,5)6,19-16-24(34)37-27(7,8)9)30-21(31)13-11-10-12-20-29/h10-20,29H2,1-9H3,(H,30,31).

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

ditert-butyl 4-(6-aminohexanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 528.73 g/mol, XLogP of 4.73, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 4-(6-aminohexanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 24746546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).