2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide

C20H28N8O4 — CID 77137546

IUPAC2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide
SMILESCn1cnc2ncnc(NC(=O)C3CCNN3C(=O)C(CC3CCCC3)CN(O)C=O)c21
InChIInChI=1S/C20H28N8O4/c1-26-11-23-17-16(26)18(22-10-21-17)25-19(30)15-6-7-24-28(15)20(31)14(9-27(32)12-29)8-13-4-2-3-5-13/h10-15,24,32H,2-9H2,1H3,(H,21,22,25,30)
InChIKeyQOKYWLPLCIRCLN-UHFFFAOYSA-N
MW444.50 g/mol
LogP0.45
Rot. Bonds8

About 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide

2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide (PubChem CID 77137546) has the molecular formula C20H28N8O4 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide
PubChem CID77137546
Molecular FormulaC20H28N8O4
Molecular Weight444.50 g/mol
Exact Mass444.22
IUPAC Name2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide
SMILESCn1cnc2ncnc(NC(=O)C3CCNN3C(=O)C(CC3CCCC3)CN(O)C=O)c21
InChIInChI=1S/C20H28N8O4/c1-26-11-23-17-16(26)18(22-10-21-17)25-19(30)15-6-7-24-28(15)20(31)14(9-27(32)12-29)8-13-4-2-3-5-13/h10-15,24,32H,2-9H2,1H3,(H,21,22,25,30)
InChIKeyQOKYWLPLCIRCLN-UHFFFAOYSA-N
XLogP0.45
TPSA145.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

N-(6-chloro-2-pyridinyl)-2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide
CID 77137106
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide
CID 66547740
(3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide
CID 66548080
ethyl 5-[[2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carbonyl]amino]-1,3,4-oxadiazole-2-carboxylate
CID 77137105
N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(5-fluoropyrimidin-2-yl)acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide
CID 146803527
N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-methoxypyrazin-2-yl)acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide
CID 159188199
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-N-pyrimidin-2-ylpyrazolidine-3-carboxamide
CID 86706361
N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(2-morpholin-4-ylpyrimidin-5-yl)acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide
CID 159982888
N-[(2R)-2-(cyclopentylmethyl)-3-oxo-3-[(5S)-5-(3-quinolin-3-ylpropanoyl)pyrazolidin-1-yl]propyl]-N-hydroxyformamide
CID 159255040
(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 118712594
N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide
CID 158719308
2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide
CID 77136768

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide?
The IUPAC name of 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide (CID 77137546) is 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide.
What is the SMILES notation for 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide?
The canonical SMILES for 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide is Cn1cnc2ncnc(NC(=O)C3CCNN3C(=O)C(CC3CCCC3)CN(O)C=O)c21.
What is the InChIKey of 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide?
The InChIKey is QOKYWLPLCIRCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O4/c1-26-11-23-17-16(26)18(22-10-21-17)25-19(30)15-6-7-24-28(15)20(31)14(9-27(32)12-29)8-13-4-2-3-5-13/h10-15,24,32H,2-9H2,1H3,(H,21,22,25,30).
What are the key properties of 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide?
2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide is sourced from PubChem (CID 77137546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).