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

C22H37N4O6+ — CID 91014707

IUPAC(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)NC(=O)NCC1CCCO1)C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIInChI=1S/C22H36N4O6/c1-16-6-4-10-26(16,22(30)24-21(29)23-13-19-9-5-11-32-19)20(28)18(14-25(31)15-27)12-17-7-2-3-8-17/h15-19,31H,2-14H2,1H3,(H-,23,24,29,30)/p+1/t16-,18-,19?,26?/m1/s1
InChIKeyOYQXXIMYWHZMBV-LWZJTPRSSA-O
MW453.56 g/mol
LogP2.15
Rot. Bonds8

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

(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide (PubChem CID 91014707) has the molecular formula C22H37N4O6+ and a molecular weight of 453.56 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide
PubChem CID91014707
Molecular FormulaC22H37N4O6+
Molecular Weight453.56 g/mol
Exact Mass453.27
IUPAC Name(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)NC(=O)NCC1CCCO1)C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIInChI=1S/C22H36N4O6/c1-16-6-4-10-26(16,22(30)24-21(29)23-13-19-9-5-11-32-19)20(28)18(14-25(31)15-27)12-17-7-2-3-8-17/h15-19,31H,2-14H2,1H3,(H-,23,24,29,30)/p+1/t16-,18-,19?,26?/m1/s1
InChIKeyOYQXXIMYWHZMBV-LWZJTPRSSA-O
XLogP2.15
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.15
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]-N-[2-(diethylamino)ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91120289
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91424458
(2R)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(3-methylbutanoyl)pyrrolidin-1-ium-1-carboxamide
CID 90717324
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 90714141
2-cyclopentyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94814349
1-cyclohexyl-3-(oxolan-2-ylmethyl)urea
CID 2886315
2-cyclohexyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1072431
1-cyclooctyl-3-(oxolan-2-ylmethyl)urea
CID 75865148
1-cyclopropyl-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 129365048
5-(oxan-2-ylmethylcarbamoylamino)-5-oxopentanoic acid
CID 55013418
3-methyl-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 3352161
1-[(E)-2-cyclopentylprop-1-enyl]-3-(oxolan-2-ylmethyl)urea
CID 108913862

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide (CID 91014707) is (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(=O)NC(=O)NCC1CCCO1)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-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide?
The InChIKey is OYQXXIMYWHZMBV-LWZJTPRSSA-O. The full InChI is InChI=1S/C22H36N4O6/c1-16-6-4-10-26(16,22(30)24-21(29)23-13-19-9-5-11-32-19)20(28)18(14-25(31)15-27)12-17-7-2-3-8-17/h15-19,31H,2-14H2,1H3,(H-,23,24,29,30)/p+1/t16-,18-,19?,26?/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide?
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 2.15, 8 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-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91014707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).