1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate

C45H79N3O6 — CID 3071722

IUPAC1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate
SMILESCCCCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCCCCCC)OC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C45H79N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-42(49)46-36-41(54-44(51)38-48-45(52)53-39-40-32-28-27-29-33-40)37-47-43(50)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,41H,3-26,30-31,34-39H2,1-2H3,(H,46,49)(H,47,50)(H,48,52)
InChIKeyPWINRWLNDIBUCE-UHFFFAOYSA-N
MW758.14 g/mol
LogP11.02
Rot. Bonds37

About 1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate

1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate (PubChem CID 3071722) has the molecular formula C45H79N3O6 and a molecular weight of 758.14 g/mol. Its IUPAC name is 1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate
PubChem CID3071722
Molecular FormulaC45H79N3O6
Molecular Weight758.14 g/mol
Exact Mass757.60
IUPAC Name1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate
SMILESCCCCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCCCCCC)OC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C45H79N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-42(49)46-36-41(54-44(51)38-48-45(52)53-39-40-32-28-27-29-33-40)37-47-43(50)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,41H,3-26,30-31,34-39H2,1-2H3,(H,46,49)(H,47,50)(H,48,52)
InChIKeyPWINRWLNDIBUCE-UHFFFAOYSA-N
XLogP11.02
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.14
LogP ≤ 511.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of 1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate (CID 3071722) is 1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for 1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for 1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate is CCCCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCCCCCC)OC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is PWINRWLNDIBUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H79N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-42(49)46-36-41(54-44(51)38-48-45(52)53-39-40-32-28-27-29-33-40)37-47-43(50)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,41H,3-26,30-31,34-39H2,1-2H3,(H,46,49)(H,47,50)(H,48,52).
What are the key properties of 1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate?
1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 758.14 g/mol, XLogP of 11.02, 37 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 3071722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).