(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide

C24H36N5O5+ — CID 91531824

IUPAC(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)NC(=O)NCCc1cccnc1)C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIInChI=1S/C24H35N5O5/c1-18-6-5-13-29(18,22(31)21(16-28(34)17-30)14-19-7-2-3-8-19)24(33)27-23(32)26-12-10-20-9-4-11-25-15-20/h4,9,11,15,17-19,21,34H,2-3,5-8,10,12-14,16H2,1H3,(H-,26,27,32,33)/p+1/t18-,21-,29?/m1/s1
InChIKeyJGVYBJHYDICESG-KGBXXKACSA-O
MW474.58 g/mol
LogP2.61
Rot. Bonds9

About (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide

(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide (PubChem CID 91531824) has the molecular formula C24H36N5O5+ and a molecular weight of 474.58 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide
PubChem CID91531824
Molecular FormulaC24H36N5O5+
Molecular Weight474.58 g/mol
Exact Mass474.27
IUPAC Name(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)NC(=O)NCCc1cccnc1)C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIInChI=1S/C24H35N5O5/c1-18-6-5-13-29(18,22(31)21(16-28(34)17-30)14-19-7-2-3-8-19)24(33)27-23(32)26-12-10-20-9-4-11-25-15-20/h4,9,11,15,17-19,21,34H,2-3,5-8,10,12-14,16H2,1H3,(H-,26,27,32,33)/p+1/t18-,21-,29?/m1/s1
InChIKeyJGVYBJHYDICESG-KGBXXKACSA-O
XLogP2.61
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide
CID 87354103
N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-2,5-dimethylpyrazole-3-carboxamide
CID 91463655
2-(2-pyridin-3-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 64817875
1-(2-hydroxycyclohexyl)-3-(2-pyridin-3-ylethyl)urea
CID 110933231
N-(cyclopentylmethyl)-2-pyridin-3-ylethanamine
CID 61344810
1-cyclobutyl-N-(2-pyridin-3-ylethyl)propan-2-amine
CID 115709042
2-(oxan-3-yl)-N-(2-pyridin-3-ylethyl)acetamide
CID 119062728
2-piperidin-2-yl-N-(2-pyridin-3-ylethyl)acetamide
CID 115160524
(2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56995579
1-propyl-3-(2-pyridin-3-ylethyl)urea
CID 115578203
4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 60914981
1-[(2S)-2-cyclohexyl-2-hydroxypropyl]-3-(2-pyridin-3-ylethyl)urea
CID 99831815

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide (CID 91531824) is (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(=O)NC(=O)NCCc1cccnc1)C(=O)[C@H](CC1CCCC1)CN(O)C=O.
What is the InChIKey of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide?
The InChIKey is JGVYBJHYDICESG-KGBXXKACSA-O. The full InChI is InChI=1S/C24H35N5O5/c1-18-6-5-13-29(18,22(31)21(16-28(34)17-30)14-19-7-2-3-8-19)24(33)27-23(32)26-12-10-20-9-4-11-25-15-20/h4,9,11,15,17-19,21,34H,2-3,5-8,10,12-14,16H2,1H3,(H-,26,27,32,33)/p+1/t18-,21-,29?/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide?
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide has a molecular weight of 474.58 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91531824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).