2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid

C24H26N2O5S2 — CID 54559604

IUPAC2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid
SMILESCC(=O)SC(Cc1ccccc1)C(=O)NC1CSC(c2ccccc2)CN(CC(=O)O)C1=O
InChIInChI=1S/C24H26N2O5S2/c1-16(27)33-20(12-17-8-4-2-5-9-17)23(30)25-19-15-32-21(18-10-6-3-7-11-18)13-26(24(19)31)14-22(28)29/h2-11,19-21H,12-15H2,1H3,(H,25,30)(H,28,29)
InChIKeyZPPLUOKAAOCDIK-UHFFFAOYSA-N
MW486.62 g/mol
LogP2.76
Rot. Bonds8

About 2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid

2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid (PubChem CID 54559604) has the molecular formula C24H26N2O5S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid
PubChem CID54559604
Molecular FormulaC24H26N2O5S2
Molecular Weight486.62 g/mol
Exact Mass486.13
IUPAC Name2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid
SMILESCC(=O)SC(Cc1ccccc1)C(=O)NC1CSC(c2ccccc2)CN(CC(=O)O)C1=O
InChIInChI=1S/C24H26N2O5S2/c1-16(27)33-20(12-17-8-4-2-5-9-17)23(30)25-19-15-32-21(18-10-6-3-7-11-18)13-26(24(19)31)14-22(28)29/h2-11,19-21H,12-15H2,1H3,(H,25,30)(H,28,29)
InChIKeyZPPLUOKAAOCDIK-UHFFFAOYSA-N
XLogP2.76
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid with MolForge

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Related Compounds

2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid
CID 54197703
2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid
CID 56994777
2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid
CID 54211043
(12bS)-7-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 58604091
(3S,6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepine-3-carboxylic acid
CID 57167369
(4R,7R,12bS)-4-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinoline-7-carboxylic acid
CID 57190710
methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate
CID 10503649
(4S)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
CID 18656843
2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 139631503
2-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-4-oxo-3,6-dihydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid
CID 142666773
2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 54374170
lithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide
CID 162144062

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid?
The IUPAC name of 2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid (CID 54559604) is 2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid.
What is the SMILES notation for 2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid?
The canonical SMILES for 2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid is CC(=O)SC(Cc1ccccc1)C(=O)NC1CSC(c2ccccc2)CN(CC(=O)O)C1=O.
What is the InChIKey of 2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid?
The InChIKey is ZPPLUOKAAOCDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S2/c1-16(27)33-20(12-17-8-4-2-5-9-17)23(30)25-19-15-32-21(18-10-6-3-7-11-18)13-26(24(19)31)14-22(28)29/h2-11,19-21H,12-15H2,1H3,(H,25,30)(H,28,29).
What are the key properties of 2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid?
2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid has a molecular weight of 486.62 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid is sourced from PubChem (CID 54559604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).