(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-yldiazinane-3-carboxamide

C19H28N6O4 — CID 155520436

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-yldiazinane-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1cccnn1
InChIInChI=1S/C19H28N6O4/c26-13-24(29)12-15(11-14-5-1-2-6-14)19(28)25-16(7-3-10-21-25)18(27)22-17-8-4-9-20-23-17/h4,8-9,13-16,21,29H,1-3,5-7,10-12H2,(H,22,23,27)/t15-,16+/m1/s1
InChIKeyLAKZYLPABTVKJL-CVEARBPZSA-N
MW404.47 g/mol
LogP0.95
Rot. Bonds8

About (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-yldiazinane-3-carboxamide

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-yldiazinane-3-carboxamide (PubChem CID 155520436) has the molecular formula C19H28N6O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-yldiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-yldiazinane-3-carboxamide
PubChem CID155520436
Molecular FormulaC19H28N6O4
Molecular Weight404.47 g/mol
Exact Mass404.22
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-yldiazinane-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1cccnn1
InChIInChI=1S/C19H28N6O4/c26-13-24(29)12-15(11-14-5-1-2-6-14)19(28)25-16(7-3-10-21-25)18(27)22-17-8-4-9-20-23-17/h4,8-9,13-16,21,29H,1-3,5-7,10-12H2,(H,22,23,27)/t15-,16+/m1/s1
InChIKeyLAKZYLPABTVKJL-CVEARBPZSA-N
XLogP0.95
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-yldiazinane-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-yldiazinane-3-carboxamide (CID 155520436) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-yldiazinane-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-yldiazinane-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-yldiazinane-3-carboxamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1cccnn1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-yldiazinane-3-carboxamide?
The InChIKey is LAKZYLPABTVKJL-CVEARBPZSA-N. The full InChI is InChI=1S/C19H28N6O4/c26-13-24(29)12-15(11-14-5-1-2-6-14)19(28)25-16(7-3-10-21-25)18(27)22-17-8-4-9-20-23-17/h4,8-9,13-16,21,29H,1-3,5-7,10-12H2,(H,22,23,27)/t15-,16+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-yldiazinane-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-yldiazinane-3-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridazin-3-yldiazinane-3-carboxamide is sourced from PubChem (CID 155520436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).