S-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate

C23H36N2O5S — CID 102590907

IUPACS-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate
SMILESCC(=O)NCCSC(=O)CCCCCCNC(=O)C[C@H](O)C[C@H](O)Cc1ccccc1
InChIInChI=1S/C23H36N2O5S/c1-18(26)24-13-14-31-23(30)11-7-2-3-8-12-25-22(29)17-21(28)16-20(27)15-19-9-5-4-6-10-19/h4-6,9-10,20-21,27-28H,2-3,7-8,11-17H2,1H3,(H,24,26)(H,25,29)/t20-,21-/m1/s1
InChIKeyCWIXSPIQEYPECK-NHCUHLMSSA-N
MW452.62 g/mol
LogP2.19
Rot. Bonds16

About S-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate

S-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate (PubChem CID 102590907) has the molecular formula C23H36N2O5S and a molecular weight of 452.62 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate
PubChem CID102590907
Molecular FormulaC23H36N2O5S
Molecular Weight452.62 g/mol
Exact Mass452.23
IUPAC NameS-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate
SMILESCC(=O)NCCSC(=O)CCCCCCNC(=O)C[C@H](O)C[C@H](O)Cc1ccccc1
InChIInChI=1S/C23H36N2O5S/c1-18(26)24-13-14-31-23(30)11-7-2-3-8-12-25-22(29)17-21(28)16-20(27)15-19-9-5-4-6-10-19/h4-6,9-10,20-21,27-28H,2-3,7-8,11-17H2,1H3,(H,24,26)(H,25,29)/t20-,21-/m1/s1
InChIKeyCWIXSPIQEYPECK-NHCUHLMSSA-N
XLogP2.19
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate
CID 10967487
S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate
CID 123548904
N-[(2S)-2-hydroxy-3-phenylpropyl]acetamide
CID 95367778
S-(2-acetamidoethyl) 5-oxohexanethioate
CID 125498006
N-[6-(2-phenylethoxy)hexyl]acetamide
CID 67657412
S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate
CID 11645714
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
N-(2-hydroxy-3-phenylpropyl)hexanamide
CID 111102787
N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide
CID 71324355
1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea
CID 111434483
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
N-(3-acetamidopropyl)-5-oxo-5-phenylpentanamide
CID 110354627

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate?
The IUPAC name of S-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate (CID 102590907) is S-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate?
The canonical SMILES for S-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate is CC(=O)NCCSC(=O)CCCCCCNC(=O)C[C@H](O)C[C@H](O)Cc1ccccc1.
What is the InChIKey of S-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate?
The InChIKey is CWIXSPIQEYPECK-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H36N2O5S/c1-18(26)24-13-14-31-23(30)11-7-2-3-8-12-25-22(29)17-21(28)16-20(27)15-19-9-5-4-6-10-19/h4-6,9-10,20-21,27-28H,2-3,7-8,11-17H2,1H3,(H,24,26)(H,25,29)/t20-,21-/m1/s1.
What are the key properties of S-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate?
S-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate has a molecular weight of 452.62 g/mol, XLogP of 2.19, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate is sourced from PubChem (CID 102590907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).