(3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid

C21H27N5O8 — CID 87137577

IUPAC(3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)NC2CCC(=O)N3CNCC(C(=O)N[C@H](C=O)CC(=O)O)C[N+]23[O-])cc1
InChIInChI=1S/C21H27N5O8/c1-34-16-4-2-13(3-5-16)20(31)24-17-6-7-18(28)25-12-22-9-14(10-26(17,25)33)21(32)23-15(11-27)8-19(29)30/h2-5,11,14-15,17,22H,6-10,12H2,1H3,(H,23,32)(H,24,31)(H,29,30)/t14?,15-,17?,26?/m0/s1
InChIKeyUFOUXEONZBZKGQ-VYRRWRFCSA-N
MW477.47 g/mol
LogP-1.06
Rot. Bonds8

About (3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 87137577) has the molecular formula C21H27N5O8 and a molecular weight of 477.47 g/mol. Its IUPAC name is (3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid
PubChem CID87137577
Molecular FormulaC21H27N5O8
Molecular Weight477.47 g/mol
Exact Mass477.19
IUPAC Name(3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)NC2CCC(=O)N3CNCC(C(=O)N[C@H](C=O)CC(=O)O)C[N+]23[O-])cc1
InChIInChI=1S/C21H27N5O8/c1-34-16-4-2-13(3-5-16)20(31)24-17-6-7-18(28)25-12-22-9-14(10-26(17,25)33)21(32)23-15(11-27)8-19(29)30/h2-5,11,14-15,17,22H,6-10,12H2,1H3,(H,23,32)(H,24,31)(H,29,30)/t14?,15-,17?,26?/m0/s1
InChIKeyUFOUXEONZBZKGQ-VYRRWRFCSA-N
XLogP-1.06
TPSA177.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid
CID 18465645
3-[[7-(1H-indole-2-carbonylamino)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid
CID 18465896
(4S)-7-[(4-acetamidobenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylic acid
CID 87136767
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
(3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043828
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
(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-fluorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947252
(3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate
CID 158777803
(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
(3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
CID 173316807
3-[[2-[(3-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 22954855

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid (CID 87137577) is (3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid is COc1ccc(C(=O)NC2CCC(=O)N3CNCC(C(=O)N[C@H](C=O)CC(=O)O)C[N+]23[O-])cc1.
What is the InChIKey of (3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is UFOUXEONZBZKGQ-VYRRWRFCSA-N. The full InChI is InChI=1S/C21H27N5O8/c1-34-16-4-2-13(3-5-16)20(31)24-17-6-7-18(28)25-12-22-9-14(10-26(17,25)33)21(32)23-15(11-27)8-19(29)30/h2-5,11,14-15,17,22H,6-10,12H2,1H3,(H,23,32)(H,24,31)(H,29,30)/t14?,15-,17?,26?/m0/s1.
What are the key properties of (3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 477.47 g/mol, XLogP of -1.06, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87137577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).