N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-1,5-dimethylpyrazole-3-carboxamide

C22H34N5O5+ — CID 91803862

IUPACN-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C)nn1C
InChIInChI=1S/C22H33N5O5/c1-15-11-19(24-25(15)3)20(29)23-22(31)27(10-6-7-16(27)2)21(30)18(13-26(32)14-28)12-17-8-4-5-9-17/h11,14,16-18,32H,4-10,12-13H2,1-3H3/p+1/t16-,18-,27?/m1/s1
InChIKeyASVNVLOBIQFLQW-XKAGTYRYSA-O
MW448.54 g/mol
LogP2.15
Rot. Bonds7

About N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-1,5-dimethylpyrazole-3-carboxamide

N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 91803862) has the molecular formula C22H34N5O5+ and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID91803862
Molecular FormulaC22H34N5O5+
Molecular Weight448.54 g/mol
Exact Mass448.26
IUPAC NameN-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C)nn1C
InChIInChI=1S/C22H33N5O5/c1-15-11-19(24-25(15)3)20(29)23-22(31)27(10-6-7-16(27)2)21(30)18(13-26(32)14-28)12-17-8-4-5-9-17/h11,14,16-18,32H,4-10,12-13H2,1-3H3/p+1/t16-,18-,27?/m1/s1
InChIKeyASVNVLOBIQFLQW-XKAGTYRYSA-O
XLogP2.15
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.15
H-Bond Donors ≤ 52
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-1,5-dimethylpyrazole-3-carboxamide
CID 16035829
N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethylpyrazole-3-carboxamide
CID 16035930
(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-N,3,3-trimethylbutanamide
CID 58628935
(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide
CID 87354164
(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(1,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide
CID 87354545
N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-2,5-dimethylpyrazole-3-carboxamide
CID 91463655
N-[(1-cyclopentyl-3-pyrrolidinyl)methyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide
CID 70715937
1-ethyl-3-isobutyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1H-pyrazole-5-carboxamide
CID 70738674
3-isobutyl-1-methyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1H-pyrazole-5-carboxamide
CID 70768201
N-{(3S*,4R*)-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-propylpyrrolidin-3-yl}acetamide
CID 72883292
2-[1-(2-Ethyl-5-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79538965
2-[1-(2,5-Dimethylpyrazole-3-carbonyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79547293

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-1,5-dimethylpyrazole-3-carboxamide (CID 91803862) is N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-1,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)NC(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C)nn1C.
What is the InChIKey of N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is ASVNVLOBIQFLQW-XKAGTYRYSA-O. The full InChI is InChI=1S/C22H33N5O5/c1-15-11-19(24-25(15)3)20(29)23-22(31)27(10-6-7-16(27)2)21(30)18(13-26(32)14-28)12-17-8-4-5-9-17/h11,14,16-18,32H,4-10,12-13H2,1-3H3/p+1/t16-,18-,27?/m1/s1.
What are the key properties of N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-1,5-dimethylpyrazole-3-carboxamide?
N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 91803862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).