1,3-bis(hexadecanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate

C49H85N3O6S — CID 3073277

IUPAC1,3-bis(hexadecanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
SMILESCCCCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCCCCCC)OC(=O)CNC(=O)C(CSC(C)=O)Cc1ccccc1
InChIInChI=1S/C49H85N3O6S/c1-4-6-8-10-12-14-16-18-20-22-24-26-31-35-46(54)50-38-45(39-51-47(55)36-32-27-25-23-21-19-17-15-13-11-9-7-5-2)58-48(56)40-52-49(57)44(41-59-42(3)53)37-43-33-29-28-30-34-43/h28-30,33-34,44-45H,4-27,31-32,35-41H2,1-3H3,(H,50,54)(H,51,55)(H,52,57)
InChIKeyBKSYPOALQBMFGS-UHFFFAOYSA-N
MW844.30 g/mol
LogP11.35
Rot. Bonds40

About 1,3-bis(hexadecanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate

1,3-bis(hexadecanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate (PubChem CID 3073277) has the molecular formula C49H85N3O6S and a molecular weight of 844.30 g/mol. Its IUPAC name is 1,3-bis(hexadecanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Name1,3-bis(hexadecanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
PubChem CID3073277
Molecular FormulaC49H85N3O6S
Molecular Weight844.30 g/mol
Exact Mass843.62
IUPAC Name1,3-bis(hexadecanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
SMILESCCCCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCCCCCC)OC(=O)CNC(=O)C(CSC(C)=O)Cc1ccccc1
InChIInChI=1S/C49H85N3O6S/c1-4-6-8-10-12-14-16-18-20-22-24-26-31-35-46(54)50-38-45(39-51-47(55)36-32-27-25-23-21-19-17-15-13-11-9-7-5-2)58-48(56)40-52-49(57)44(41-59-42(3)53)37-43-33-29-28-30-34-43/h28-30,33-34,44-45H,4-27,31-32,35-41H2,1-3H3,(H,50,54)(H,51,55)(H,52,57)
InChIKeyBKSYPOALQBMFGS-UHFFFAOYSA-N
XLogP11.35
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.30
LogP ≤ 511.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(hexadecanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate?
The IUPAC name of 1,3-bis(hexadecanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate (CID 3073277) is 1,3-bis(hexadecanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for 1,3-bis(hexadecanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for 1,3-bis(hexadecanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate is CCCCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCCCCCC)OC(=O)CNC(=O)C(CSC(C)=O)Cc1ccccc1.
What is the InChIKey of 1,3-bis(hexadecanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate?
The InChIKey is BKSYPOALQBMFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H85N3O6S/c1-4-6-8-10-12-14-16-18-20-22-24-26-31-35-46(54)50-38-45(39-51-47(55)36-32-27-25-23-21-19-17-15-13-11-9-7-5-2)58-48(56)40-52-49(57)44(41-59-42(3)53)37-43-33-29-28-30-34-43/h28-30,33-34,44-45H,4-27,31-32,35-41H2,1-3H3,(H,50,54)(H,51,55)(H,52,57).
What are the key properties of 1,3-bis(hexadecanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate?
1,3-bis(hexadecanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate has a molecular weight of 844.30 g/mol, XLogP of 11.35, 40 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(hexadecanoylamino)propan-2-yl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 3073277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).