(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

C21H25N3O6S — CID 18656843

IUPAC(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
SMILESCC(=O)S[C@H](Cc1ccccc1)C(=O)NC1CCC(=O)N2CCC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C21H25N3O6S/c1-13(25)31-17(12-14-6-3-2-4-7-14)19(27)22-15-9-10-18(26)23-11-5-8-16(21(29)30)24(23)20(15)28/h2-4,6-7,15-17H,5,8-12H2,1H3,(H,22,27)(H,29,30)/t15?,16-,17+/m0/s1
InChIKeyXBGLNSCOXDPMFQ-LRUHZDSUSA-N
MW447.51 g/mol
LogP0.98
Rot. Bonds6

About (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

(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 (PubChem CID 18656843) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18656843
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name(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
SMILESCC(=O)S[C@H](Cc1ccccc1)C(=O)NC1CCC(=O)N2CCC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C21H25N3O6S/c1-13(25)31-17(12-14-6-3-2-4-7-14)19(27)22-15-9-10-18(26)23-11-5-8-16(21(29)30)24(23)20(15)28/h2-4,6-7,15-17H,5,8-12H2,1H3,(H,22,27)(H,29,30)/t15?,16-,17+/m0/s1
InChIKeyXBGLNSCOXDPMFQ-LRUHZDSUSA-N
XLogP0.98
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid
CID 56994777
N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide
CID 58982543
(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
(4S,7S)-7-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide
CID 70394052
(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
(4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
CID 18656844
N-(4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl)-2-oxo-2-phenylacetamide
CID 22955328
N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide
CID 59457005
2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid
CID 54211043

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)S[C@H](Cc1ccccc1)C(=O)NC1CCC(=O)N2CCC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (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?
The InChIKey is XBGLNSCOXDPMFQ-LRUHZDSUSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-13(25)31-17(12-14-6-3-2-4-7-14)19(27)22-15-9-10-18(26)23-11-5-8-16(21(29)30)24(23)20(15)28/h2-4,6-7,15-17H,5,8-12H2,1H3,(H,22,27)(H,29,30)/t15?,16-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.51 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18656843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).