(5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate

C27H48N6O6 — CID 162802840

IUPAC(5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate
SMILESCCCCC[C@@H](CC(=O)NO)C(=O)N1NCCC[C@H]1C(=O)N[C@H](C1CCN2[C@H](C(=O)[O-])CCC[NH+]12)[C@H](C)CC
InChIInChI=1S/C27H48N6O6/c1-4-6-7-10-19(17-23(34)30-39)26(36)33-21(11-8-14-28-33)25(35)29-24(18(3)5-2)20-13-16-32-22(27(37)38)12-9-15-31(20)32/h18-22,24,28,39H,4-17H2,1-3H3,(H,29,35)(H,30,34)(H,37,38)/t18-,19+,20?,21+,22+,24+/m1/s1
InChIKeyQDNRUZAHYLYWRR-ZLMLDOLYSA-N
MW552.72 g/mol
LogP-1.11
Rot. Bonds13

About (5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate

(5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate (PubChem CID 162802840) has the molecular formula C27H48N6O6 and a molecular weight of 552.72 g/mol. Its IUPAC name is (5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate.

Molecular Properties

Compound Name(5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate
PubChem CID162802840
Molecular FormulaC27H48N6O6
Molecular Weight552.72 g/mol
Exact Mass552.36
IUPAC Name(5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate
SMILESCCCCC[C@@H](CC(=O)NO)C(=O)N1NCCC[C@H]1C(=O)N[C@H](C1CCN2[C@H](C(=O)[O-])CCC[NH+]12)[C@H](C)CC
InChIInChI=1S/C27H48N6O6/c1-4-6-7-10-19(17-23(34)30-39)26(36)33-21(11-8-14-28-33)25(35)29-24(18(3)5-2)20-13-16-32-22(27(37)38)12-9-15-31(20)32/h18-22,24,28,39H,4-17H2,1-3H3,(H,29,35)(H,30,34)(H,37,38)/t18-,19+,20?,21+,22+,24+/m1/s1
InChIKeyQDNRUZAHYLYWRR-ZLMLDOLYSA-N
XLogP-1.11
TPSA158.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate with MolForge

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Related Compounds

(3R)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]diazinane-3-carboxamide
CID 10433388
(3R)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4S)-3-methyl-5-oxoheptan-4-yl]diazinane-3-carboxamide
CID 162906474
(3R)-N-hydroxy-3-[(2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]octanamide
CID 142133700
tert-butyl (2S)-1-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]hexanoyl]piperidine-2-carboxylate
CID 23520236
4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide
CID 54414517
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 23520196
(3R)-N-hydroxy-3-(pyrrolidine-1-carbonyl)heptanamide
CID 23520253
N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide
CID 59891434
N'-hydroxy-N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide
CID 159169934
N'-hydroxy-N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide;(2R)-N'-hydroxy-N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide
CID 159169935
(2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide
CID 10111557
(2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide
CID 54409944

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate?
The IUPAC name of (5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate (CID 162802840) is (5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate.
What is the SMILES notation for (5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate?
The canonical SMILES for (5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate is CCCCC[C@@H](CC(=O)NO)C(=O)N1NCCC[C@H]1C(=O)N[C@H](C1CCN2[C@H](C(=O)[O-])CCC[NH+]12)[C@H](C)CC.
What is the InChIKey of (5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate?
The InChIKey is QDNRUZAHYLYWRR-ZLMLDOLYSA-N. The full InChI is InChI=1S/C27H48N6O6/c1-4-6-7-10-19(17-23(34)30-39)26(36)33-21(11-8-14-28-33)25(35)29-24(18(3)5-2)20-13-16-32-22(27(37)38)12-9-15-31(20)32/h18-22,24,28,39H,4-17H2,1-3H3,(H,29,35)(H,30,34)(H,37,38)/t18-,19+,20?,21+,22+,24+/m1/s1.
What are the key properties of (5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate?
(5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate has a molecular weight of 552.72 g/mol, XLogP of -1.11, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(1S,2R)-1-[[(3S)-2-[(2S)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-1,2,3,5,6,7,8,9-octahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate is sourced from PubChem (CID 162802840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).