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

C23H26N2O4S2 — CID 54278675

IUPAC2-[6-[(2-benzyl-3-sulfanylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(NC(=O)C(CS)Cc2ccccc2)CSCC1c1ccccc1
InChIInChI=1S/C23H26N2O4S2/c26-21(27)12-25-20(17-9-5-2-6-10-17)15-31-14-19(23(25)29)24-22(28)18(13-30)11-16-7-3-1-4-8-16/h1-10,18-20,30H,11-15H2,(H,24,28)(H,26,27)
InChIKeyRPFUTHPKYWZKJI-UHFFFAOYSA-N
MW458.61 g/mol
LogP2.66
Rot. Bonds8

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

2-[6-[(2-benzyl-3-sulfanylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid (PubChem CID 54278675) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[6-[(2-benzyl-3-sulfanylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(2-benzyl-3-sulfanylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid
PubChem CID54278675
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC Name2-[6-[(2-benzyl-3-sulfanylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(NC(=O)C(CS)Cc2ccccc2)CSCC1c1ccccc1
InChIInChI=1S/C23H26N2O4S2/c26-21(27)12-25-20(17-9-5-2-6-10-17)15-31-14-19(23(25)29)24-22(28)18(13-30)11-16-7-3-1-4-8-16/h1-10,18-20,30H,11-15H2,(H,24,28)(H,26,27)
InChIKeyRPFUTHPKYWZKJI-UHFFFAOYSA-N
XLogP2.66
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid
CID 54197703
2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
CID 89122038
4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 88611504
(2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
CID 67868603
2-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 54374170
2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
CID 57175576
ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
CID 67868960
2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-2-phenyl-1,4-thiazepan-4-yl]acetic acid
CID 54559604
2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
CID 70364915
2-[5-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]tetrazol-2-yl]acetic acid
CID 54465040
2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 139631503
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-benzyl-3-sulfanylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid?
The IUPAC name of 2-[6-[(2-benzyl-3-sulfanylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid (CID 54278675) is 2-[6-[(2-benzyl-3-sulfanylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid.
What is the SMILES notation for 2-[6-[(2-benzyl-3-sulfanylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid?
The canonical SMILES for 2-[6-[(2-benzyl-3-sulfanylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid is O=C(O)CN1C(=O)C(NC(=O)C(CS)Cc2ccccc2)CSCC1c1ccccc1.
What is the InChIKey of 2-[6-[(2-benzyl-3-sulfanylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid?
The InChIKey is RPFUTHPKYWZKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c26-21(27)12-25-20(17-9-5-2-6-10-17)15-31-14-19(23(25)29)24-22(28)18(13-30)11-16-7-3-1-4-8-16/h1-10,18-20,30H,11-15H2,(H,24,28)(H,26,27).
What are the key properties of 2-[6-[(2-benzyl-3-sulfanylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid?
2-[6-[(2-benzyl-3-sulfanylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid has a molecular weight of 458.61 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-benzyl-3-sulfanylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid is sourced from PubChem (CID 54278675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).