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

C38H71NO7 — CID 101378408

IUPACditert-butyl 4-(hexadecanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C38H71NO7/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(40)39-38(28-25-32(41)44-35(2,3)4,29-26-33(42)45-36(5,6)7)30-27-34(43)46-37(8,9)10/h11-30H2,1-10H3,(H,39,40)
InChIKeyZXILWJBPUFIUCY-UHFFFAOYSA-N
MW653.99 g/mol
LogP9.69
Rot. Bonds24

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

ditert-butyl 4-(hexadecanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 101378408) has the molecular formula C38H71NO7 and a molecular weight of 653.99 g/mol. Its IUPAC name is ditert-butyl 4-(hexadecanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

Compound Nameditert-butyl 4-(hexadecanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
PubChem CID101378408
Molecular FormulaC38H71NO7
Molecular Weight653.99 g/mol
Exact Mass653.52
IUPAC Nameditert-butyl 4-(hexadecanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C38H71NO7/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(40)39-38(28-25-32(41)44-35(2,3)4,29-26-33(42)45-36(5,6)7)30-27-34(43)46-37(8,9)10/h11-30H2,1-10H3,(H,39,40)
InChIKeyZXILWJBPUFIUCY-UHFFFAOYSA-N
XLogP9.69
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.99
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

4-(2-Carboxyethyl)-4-(docosanoylamino)heptanedioic acid
CID 44572387
4-(2-Carboxyethyl)-4-(tetradecanoylamino)heptanedioic acid
CID 16129237
4-(2-Carboxyethyl)-4-(hexadecanoylamino)heptanedioic acid
CID 44572213
4-(2-Carboxyethyl)-4-(octadecanoylamino)heptanedioic acid
CID 44572214
4-(2-Carboxyethyl)-4-(icosanoylamino)heptanedioic acid
CID 44572386
4-(2-Carboxyethyl)-4-(tricosanoylamino)heptanedioic acid
CID 54583326
4-(Henicosanoylamino)-4-methyl-heptanedioic acid
CID 54584286
4-Methyl-4-(tricosanoylamino)heptanedioic acid
CID 54585243
4-(2-Carboxyethyl)-4-(henicosanoylamino)heptanedioic acid
CID 54586206
4-(2-Carboxyethyl)-4-(pentadecanoylamino)heptanedioic acid
CID 71593287
4-(2-Carboxyethyl)-4-(heptadecanoylamino)heptanedioic acid
CID 71593288
4-Methyl-4-(pentadecanoylamino)heptanedioic acid
CID 71593303

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-(hexadecanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The IUPAC name of ditert-butyl 4-(hexadecanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 101378408) is ditert-butyl 4-(hexadecanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.
What is the SMILES notation for ditert-butyl 4-(hexadecanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The canonical SMILES for ditert-butyl 4-(hexadecanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-(hexadecanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The InChIKey is ZXILWJBPUFIUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H71NO7/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(40)39-38(28-25-32(41)44-35(2,3)4,29-26-33(42)45-36(5,6)7)30-27-34(43)46-37(8,9)10/h11-30H2,1-10H3,(H,39,40).
What are the key properties of ditert-butyl 4-(hexadecanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
ditert-butyl 4-(hexadecanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 653.99 g/mol, XLogP of 9.69, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-(hexadecanoylamino)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 101378408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).