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

C22H34N5O5+ — CID 91463655

IUPACN-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C)n(C)n1
InChIInChI=1S/C22H33N5O5/c1-15-11-19(25(3)24-15)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
InChIKeyPAIBVSGIEGWWNO-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]-2,5-dimethylpyrazole-3-carboxamide

N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 91463655) 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]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID91463655
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]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C)n(C)n1
InChIInChI=1S/C22H33N5O5/c1-15-11-19(25(3)24-15)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
InChIKeyPAIBVSGIEGWWNO-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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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]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-2,5-dimethylpyrazole-3-carboxamide (CID 91463655) is N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-2,5-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]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)NC(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C)n(C)n1.
What is the InChIKey of N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is PAIBVSGIEGWWNO-XKAGTYRYSA-O. The full InChI is InChI=1S/C22H33N5O5/c1-15-11-19(25(3)24-15)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]-2,5-dimethylpyrazole-3-carboxamide?
N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-2,5-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]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 91463655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).