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

C28H52N2O7 — CID 24746546

IUPACditert-butyl 4-(6-aminohexanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)CCCCCN
InChIInChI=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)
InChIKeyLCCIKDFVEWGPSV-UHFFFAOYSA-N
MW528.73 g/mol
LogP4.73
Rot. Bonds15

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 Nameditert-butyl 4-(6-aminohexanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
PubChem CID24746546
Molecular FormulaC28H52N2O7
Molecular Weight528.73 g/mol
Exact Mass528.38
IUPAC Nameditert-butyl 4-(6-aminohexanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)CCCCCN
InChIInChI=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)
InChIKeyLCCIKDFVEWGPSV-UHFFFAOYSA-N
XLogP4.73
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.73
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).