(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide

C24H32N4O5 — CID 58982551

IUPAC(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN2CCC[C@H](NC(=O)CCc3ccccc3)C(=O)N12
InChIInChI=1S/C24H32N4O5/c1-17(30)15-19(16-29)25-23(32)21-10-6-14-27-13-5-9-20(24(33)28(21)27)26-22(31)12-11-18-7-3-2-4-8-18/h2-4,7-8,16,19-21H,5-6,9-15H2,1H3,(H,25,32)(H,26,31)/t19-,20-,21-/m0/s1
InChIKeyDAJGUGXGAJSGHY-ACRUOGEOSA-N
MW456.54 g/mol
LogP0.77
Rot. Bonds9

About (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide

(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 58982551) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

Compound Name(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide
PubChem CID58982551
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN2CCC[C@H](NC(=O)CCc3ccccc3)C(=O)N12
InChIInChI=1S/C24H32N4O5/c1-17(30)15-19(16-29)25-23(32)21-10-6-14-27-13-5-9-20(24(33)28(21)27)26-22(31)12-11-18-7-3-2-4-8-18/h2-4,7-8,16,19-21H,5-6,9-15H2,1H3,(H,25,32)(H,26,31)/t19-,20-,21-/m0/s1
InChIKeyDAJGUGXGAJSGHY-ACRUOGEOSA-N
XLogP0.77
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide with MolForge

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Related Compounds

(3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide
CID 54039467
(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 54333035
(3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59120988
(3R,6S,9aR)-N-[(2S)-1,4-dioxopentan-2-yl]-5-oxo-6-(3-phenylpropanoylamino)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(4S,7S,12bR)-N-[(2S)-1,4-dioxopentan-2-yl]-5-oxo-4-(3-phenylpropanoylamino)-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinoline-7-carboxamide;(3S,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide;(3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide;(3S,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-4-oxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxamide
CID 161453478
(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59121052
N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide
CID 59426708
(3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 59947612
(4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 123925512
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
(3S)-3-[[(4S,7R)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947850
N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 20670321
N-[(4S)-4-formyl-10-methylidene-6-oxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide
CID 88916148

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide?
The IUPAC name of (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide (CID 58982551) is (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide.
What is the SMILES notation for (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide?
The canonical SMILES for (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide is CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN2CCC[C@H](NC(=O)CCc3ccccc3)C(=O)N12.
What is the InChIKey of (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide?
The InChIKey is DAJGUGXGAJSGHY-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-17(30)15-19(16-29)25-23(32)21-10-6-14-27-13-5-9-20(24(33)28(21)27)26-22(31)12-11-18-7-3-2-4-8-18/h2-4,7-8,16,19-21H,5-6,9-15H2,1H3,(H,25,32)(H,26,31)/t19-,20-,21-/m0/s1.
What are the key properties of (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide?
(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 58982551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).