(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide

C23H34N5O5+ — CID 87354103

IUPAC(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide
SMILESNC(=O)[C@@H]1CCC[N+]1(C(=O)NCCc1cccnc1)C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIInChI=1S/C23H33N5O5/c24-21(30)20-8-4-12-28(20,23(32)26-11-9-18-7-3-10-25-14-18)22(31)19(15-27(33)16-29)13-17-5-1-2-6-17/h3,7,10,14,16-17,19-20,33H,1-2,4-6,8-9,11-13,15H2,(H2-,24,26,30,32)/p+1/t19-,20+,28?/m1/s1
InChIKeyIKQBHIJNERSUED-FARGSTTKSA-O
MW460.56 g/mol
LogP1.37
Rot. Bonds10

About (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide

(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide (PubChem CID 87354103) has the molecular formula C23H34N5O5+ and a molecular weight of 460.56 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide
PubChem CID87354103
Molecular FormulaC23H34N5O5+
Molecular Weight460.56 g/mol
Exact Mass460.26
IUPAC Name(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide
SMILESNC(=O)[C@@H]1CCC[N+]1(C(=O)NCCc1cccnc1)C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIInChI=1S/C23H33N5O5/c24-21(30)20-8-4-12-28(20,23(32)26-11-9-18-7-3-10-25-14-18)22(31)19(15-27(33)16-29)13-17-5-1-2-6-17/h3,7,10,14,16-17,19-20,33H,1-2,4-6,8-9,11-13,15H2,(H2-,24,26,30,32)/p+1/t19-,20+,28?/m1/s1
InChIKeyIKQBHIJNERSUED-FARGSTTKSA-O
XLogP1.37
TPSA142.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.37
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

(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide
CID 91531824
N-(cyclopentylmethyl)-2-pyridin-3-ylethanamine
CID 61344810
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-amino-N-(2-pyridin-3-ylethyl)cyclohexane-1-carboxamide
CID 64822976
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91424458
2-(oxan-3-yl)-N-(2-pyridin-3-ylethyl)acetamide
CID 119062728
1-cyclopentyl-4-pyridin-3-ylbutan-2-amine
CID 105139079
2-piperidin-2-yl-N-(2-pyridin-3-ylethyl)acetamide
CID 115160524
1-cyclobutyl-N-(2-pyridin-3-ylethyl)propan-2-amine
CID 115709042
1-(2-hydroxycyclohexyl)-3-(2-pyridin-3-ylethyl)urea
CID 110933231
2-(cyclopentylamino)-N-(2-pyridin-3-ylethyl)acetamide
CID 60912902
2-(2-pyridin-3-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 64817875

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide (CID 87354103) is (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide is NC(=O)[C@@H]1CCC[N+]1(C(=O)NCCc1cccnc1)C(=O)[C@H](CC1CCCC1)CN(O)C=O.
What is the InChIKey of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide?
The InChIKey is IKQBHIJNERSUED-FARGSTTKSA-O. The full InChI is InChI=1S/C23H33N5O5/c24-21(30)20-8-4-12-28(20,23(32)26-11-9-18-7-3-10-25-14-18)22(31)19(15-27(33)16-29)13-17-5-1-2-6-17/h3,7,10,14,16-17,19-20,33H,1-2,4-6,8-9,11-13,15H2,(H2-,24,26,30,32)/p+1/t19-,20+,28?/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide?
(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide has a molecular weight of 460.56 g/mol, XLogP of 1.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 87354103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).