(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

C30H37N3O5S — CID 15780387

IUPAC(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
SMILESCCN(CC)CC(=O)S[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C30H37N3O5S/c1-3-32(4-2)19-27(34)39-26(17-20-11-6-5-7-12-20)28(35)31-23-18-21-13-8-9-14-22(21)24-15-10-16-25(30(37)38)33(24)29(23)36/h5-9,11-14,23-26H,3-4,10,15-19H2,1-2H3,(H,31,35)(H,37,38)/t23-,24+,25-,26-/m0/s1
InChIKeyRFFYKMNTGHFIKD-QYOOZWMWSA-N
MW551.71 g/mol
LogP3.45
Rot. Bonds10

About (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

(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 (PubChem CID 15780387) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15780387
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name(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
SMILESCCN(CC)CC(=O)S[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C30H37N3O5S/c1-3-32(4-2)19-27(34)39-26(17-20-11-6-5-7-12-20)28(35)31-23-18-21-13-8-9-14-22(21)24-15-10-16-25(30(37)38)33(24)29(23)36/h5-9,11-14,23-26H,3-4,10,15-19H2,1-2H3,(H,31,35)(H,37,38)/t23-,24+,25-,26-/m0/s1
InChIKeyRFFYKMNTGHFIKD-QYOOZWMWSA-N
XLogP3.45
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(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
(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
[(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
N-benzhydryl-7-[2-(methylamino)propanoylamino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide
CID 74393306
(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
(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
(6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid
CID 18656839
2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid
CID 54211043
(4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 15298913
methyl 2-[(3S,7S)-3-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]acetate
CID 10503649

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)CC(=O)S[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (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?
The InChIKey is RFFYKMNTGHFIKD-QYOOZWMWSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-3-32(4-2)19-27(34)39-26(17-20-11-6-5-7-12-20)28(35)31-23-18-21-13-8-9-14-22(21)24-15-10-16-25(30(37)38)33(24)29(23)36/h5-9,11-14,23-26H,3-4,10,15-19H2,1-2H3,(H,31,35)(H,37,38)/t23-,24+,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 551.71 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15780387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).