3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid

C23H32N4O7 — CID 21273928

IUPAC3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid
SMILESO=C(NCCCCC(NC1CCN2CCCC(C(=O)O)N2C1=O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C23H32N4O7/c28-20-17(11-14-26-13-6-10-19(22(31)32)27(20)26)25-18(21(29)30)9-4-5-12-24-23(33)34-15-16-7-2-1-3-8-16/h1-3,7-8,17-19,25H,4-6,9-15H2,(H,24,33)(H,29,30)(H,31,32)
InChIKeyKQLYPFHFKVBBQQ-UHFFFAOYSA-N
MW476.53 g/mol
LogP1.19
Rot. Bonds11

About 3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid

3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid (PubChem CID 21273928) has the molecular formula C23H32N4O7 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid
PubChem CID21273928
Molecular FormulaC23H32N4O7
Molecular Weight476.53 g/mol
Exact Mass476.23
IUPAC Name3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid
SMILESO=C(NCCCCC(NC1CCN2CCCC(C(=O)O)N2C1=O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C23H32N4O7/c28-20-17(11-14-26-13-6-10-19(22(31)32)27(20)26)25-18(21(29)30)9-4-5-12-24-23(33)34-15-16-7-2-1-3-8-16/h1-3,7-8,17-19,25H,4-6,9-15H2,(H,24,33)(H,29,30)(H,31,32)
InChIKeyKQLYPFHFKVBBQQ-UHFFFAOYSA-N
XLogP1.19
TPSA148.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid with MolForge

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Related Compounds

3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid
CID 21273916
7-[(1-carboxy-3-phenylpropyl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate
CID 146160118
(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822724
(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
CID 101131452
7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
CID 2751
(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrochloride
CID 70393319
6-amino-2-[(6-carboxyoxy-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazin-3-yl)amino]hexanoic acid
CID 70536332
(2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 14552305
2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13341253
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 131743973

Frequently Asked Questions

What is the IUPAC name of 3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid?
The IUPAC name of 3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid (CID 21273928) is 3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid.
What is the SMILES notation for 3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid?
The canonical SMILES for 3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid is O=C(NCCCCC(NC1CCN2CCCC(C(=O)O)N2C1=O)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid?
The InChIKey is KQLYPFHFKVBBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O7/c28-20-17(11-14-26-13-6-10-19(22(31)32)27(20)26)25-18(21(29)30)9-4-5-12-24-23(33)34-15-16-7-2-1-3-8-16/h1-3,7-8,17-19,25H,4-6,9-15H2,(H,24,33)(H,29,30)(H,31,32).
What are the key properties of 3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid?
3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid has a molecular weight of 476.53 g/mol, XLogP of 1.19, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid is sourced from PubChem (CID 21273928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).