(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

C26H28N2O5S — CID 57190710

IUPAC(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
SMILESCC(=O)S[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCC[C@H]2c3ccccc3C[C@H](C(=O)O)N2C1=O
InChIInChI=1S/C26H28N2O5S/c1-16(29)34-23(14-17-8-3-2-4-9-17)24(30)27-20-12-7-13-21-19-11-6-5-10-18(19)15-22(26(32)33)28(21)25(20)31/h2-6,8-11,20-23H,7,12-15H2,1H3,(H,27,30)(H,32,33)/t20-,21+,22-,23-/m1/s1
InChIKeyRWXUPIMLKPVNPD-KAOXLYBCSA-N
MW480.59 g/mol
LogP3.13
Rot. Bonds6

About (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

(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 (PubChem CID 57190710) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57190710
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name(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
SMILESCC(=O)S[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCC[C@H]2c3ccccc3C[C@H](C(=O)O)N2C1=O
InChIInChI=1S/C26H28N2O5S/c1-16(29)34-23(14-17-8-3-2-4-9-17)24(30)27-20-12-7-13-21-19-11-6-5-10-18(19)15-22(26(32)33)28(21)25(20)31/h2-6,8-11,20-23H,7,12-15H2,1H3,(H,27,30)(H,32,33)/t20-,21+,22-,23-/m1/s1
InChIKeyRWXUPIMLKPVNPD-KAOXLYBCSA-N
XLogP3.13
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 142661492
(4S,7S,12bR)-7-[[(2S)-2-[2-(diethylamino)acetyl]sulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 15780387
(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
2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid
CID 54211043
2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid
CID 56994777
(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
methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate
CID 10503649
[(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate
CID 142644699
(4S,7S,10aS)-4-[[(2S)-2-methylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
CID 6426747
tert-butyl (4R,7R)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 57036772
2-[6-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid
CID 54197703

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)S[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCC[C@H]2c3ccccc3C[C@H](C(=O)O)N2C1=O.
What is the InChIKey of (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?
The InChIKey is RWXUPIMLKPVNPD-KAOXLYBCSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-16(29)34-23(14-17-8-3-2-4-9-17)24(30)27-20-12-7-13-21-19-11-6-5-10-18(19)15-22(26(32)33)28(21)25(20)31/h2-6,8-11,20-23H,7,12-15H2,1H3,(H,27,30)(H,32,33)/t20-,21+,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.59 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57190710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).