(3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid

C23H28N4O7 — CID 89169231

IUPAC(3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CCC(NC(=O)Cc3ccccc3)CC(=O)N12
InChIInChI=1S/C23H28N4O7/c28-14-17(13-22(32)33)25-23(34)18-7-4-10-26-20(30)9-8-16(12-21(31)27(18)26)24-19(29)11-15-5-2-1-3-6-15/h1-3,5-6,14,16-18H,4,7-13H2,(H,24,29)(H,25,34)(H,32,33)/t16?,17-,18-/m0/s1
InChIKeyGZKJOILILVJWQB-FQECFTEESA-N
MW472.50 g/mol
LogP-0.21
Rot. Bonds8

About (3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 89169231) has the molecular formula C23H28N4O7 and a molecular weight of 472.50 g/mol. Its IUPAC name is (3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid
PubChem CID89169231
Molecular FormulaC23H28N4O7
Molecular Weight472.50 g/mol
Exact Mass472.20
IUPAC Name(3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CCC(NC(=O)Cc3ccccc3)CC(=O)N12
InChIInChI=1S/C23H28N4O7/c28-14-17(13-22(32)33)25-23(34)18-7-4-10-26-20(30)9-8-16(12-21(31)27(18)26)24-19(29)11-15-5-2-1-3-6-15/h1-3,5-6,14,16-18H,4,7-13H2,(H,24,29)(H,25,34)(H,32,33)/t16?,17-,18-/m0/s1
InChIKeyGZKJOILILVJWQB-FQECFTEESA-N
XLogP-0.21
TPSA153.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947892
3-[[6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 18465762
(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,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
(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
(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(2-quinolin-3-ylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59961042
(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947833
(3S)-3-[[(10S)-2-(benzenesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 59947637
(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947264
(3S)-3-[[(4S,7S)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947490
(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
3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 22954883

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid (CID 89169231) is (3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CCC(NC(=O)Cc3ccccc3)CC(=O)N12.
What is the InChIKey of (3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is GZKJOILILVJWQB-FQECFTEESA-N. The full InChI is InChI=1S/C23H28N4O7/c28-14-17(13-22(32)33)25-23(34)18-7-4-10-26-20(30)9-8-16(12-21(31)27(18)26)24-19(29)11-15-5-2-1-3-6-15/h1-3,5-6,14,16-18H,4,7-13H2,(H,24,29)(H,25,34)(H,32,33)/t16?,17-,18-/m0/s1.
What are the key properties of (3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 472.50 g/mol, XLogP of -0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4S)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89169231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).