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

C21H36N3O5+ — CID 90717324

IUPAC(2R)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(3-methylbutanoyl)pyrrolidin-1-ium-1-carboxamide
SMILESCC(C)CC(=O)NC(=O)[N+]1(C(=O)[C@@H](CC2CCCC2)CN(O)C=O)CCC[C@H]1C
InChIInChI=1S/C21H35N3O5/c1-15(2)11-19(26)22-21(28)24(10-6-7-16(24)3)20(27)18(13-23(29)14-25)12-17-8-4-5-9-17/h14-18,29H,4-13H2,1-3H3/p+1/t16-,18+,24?/m1/s1
InChIKeyNVTQWVLBNUMVFH-AHRLYPMVSA-O
MW410.54 g/mol
LogP2.84
Rot. Bonds8

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

(2R)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(3-methylbutanoyl)pyrrolidin-1-ium-1-carboxamide (PubChem CID 90717324) has the molecular formula C21H36N3O5+ and a molecular weight of 410.54 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(3-methylbutanoyl)pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(3-methylbutanoyl)pyrrolidin-1-ium-1-carboxamide
PubChem CID90717324
Molecular FormulaC21H36N3O5+
Molecular Weight410.54 g/mol
Exact Mass410.26
IUPAC Name(2R)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(3-methylbutanoyl)pyrrolidin-1-ium-1-carboxamide
SMILESCC(C)CC(=O)NC(=O)[N+]1(C(=O)[C@@H](CC2CCCC2)CN(O)C=O)CCC[C@H]1C
InChIInChI=1S/C21H35N3O5/c1-15(2)11-19(26)22-21(28)24(10-6-7-16(24)3)20(27)18(13-23(29)14-25)12-17-8-4-5-9-17/h14-18,29H,4-13H2,1-3H3/p+1/t16-,18+,24?/m1/s1
InChIKeyNVTQWVLBNUMVFH-AHRLYPMVSA-O
XLogP2.84
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2-methyl-N-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide
CID 91014707
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91424458
N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carbonyl]-2,5-dimethylpyrazole-3-carboxamide
CID 91463655
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 90714141
(2S)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(3-methylbutanoyl)pyrrolidin-1-ium-2-carboxamide
CID 87704793
(2R)-N-(3-cyanobenzoyl)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 90888896
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide
CID 91531824
[(2S)-1-methoxypropan-2-yl] N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2,3,3-trimethylpyrrolidin-1-ium-1-carbonyl]carbamate
CID 91309372
2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 141033463
[(2S)-1-methoxypropan-2-yl] (2S)-2-carbamoyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3,3-dimethylpyrrolidin-1-ium-1-carboxylate
CID 87353987
(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(2-pyridin-3-ylethyl)pyrrolidin-1-ium-1,2-dicarboxamide
CID 87354103

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(3-methylbutanoyl)pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(3-methylbutanoyl)pyrrolidin-1-ium-1-carboxamide (CID 90717324) is (2R)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(3-methylbutanoyl)pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(3-methylbutanoyl)pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(3-methylbutanoyl)pyrrolidin-1-ium-1-carboxamide is CC(C)CC(=O)NC(=O)[N+]1(C(=O)[C@@H](CC2CCCC2)CN(O)C=O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(3-methylbutanoyl)pyrrolidin-1-ium-1-carboxamide?
The InChIKey is NVTQWVLBNUMVFH-AHRLYPMVSA-O. The full InChI is InChI=1S/C21H35N3O5/c1-15(2)11-19(26)22-21(28)24(10-6-7-16(24)3)20(27)18(13-23(29)14-25)12-17-8-4-5-9-17/h14-18,29H,4-13H2,1-3H3/p+1/t16-,18+,24?/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(3-methylbutanoyl)pyrrolidin-1-ium-1-carboxamide?
(2R)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(3-methylbutanoyl)pyrrolidin-1-ium-1-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(3-methylbutanoyl)pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 90717324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).