[(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

C23H40N3O7+ — CID 91309372

IUPAC[(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
SMILESCOC[C@H](C)OC(=O)NC(=O)[N+]1(C(=O)[C@H](CC2CCCC2)CN(O)C=O)CCC(C)(C)[C@H]1C
InChIInChI=1S/C23H39N3O7/c1-16(14-32-5)33-22(30)24-21(29)26(11-10-23(3,4)17(26)2)20(28)19(13-25(31)15-27)12-18-8-6-7-9-18/h15-19,31H,6-14H2,1-5H3/p+1/t16-,17+,19+,26?/m0/s1
InChIKeyIMULUKLPZZMFLH-WUAUBAKMSA-O
MW470.59 g/mol
LogP3.07
Rot. Bonds9

About [(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

[(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 (PubChem CID 91309372) has the molecular formula C23H40N3O7+ and a molecular weight of 470.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91309372
Molecular FormulaC23H40N3O7+
Molecular Weight470.59 g/mol
Exact Mass470.29
IUPAC Name[(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
SMILESCOC[C@H](C)OC(=O)NC(=O)[N+]1(C(=O)[C@H](CC2CCCC2)CN(O)C=O)CCC(C)(C)[C@H]1C
InChIInChI=1S/C23H39N3O7/c1-16(14-32-5)33-22(30)24-21(29)26(11-10-23(3,4)17(26)2)20(28)19(13-25(31)15-27)12-18-8-6-7-9-18/h15-19,31H,6-14H2,1-5H3/p+1/t16-,17+,19+,26?/m0/s1
InChIKeyIMULUKLPZZMFLH-WUAUBAKMSA-O
XLogP3.07
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.07
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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Related Compounds

[(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
(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-[2-(diethylamino)ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91120289
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 90714141
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91424458
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide
CID 91014707
(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
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]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide
CID 91531824
2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 141033463
N-[(2R)-2-(cyclopentylmethyl)-3-[2-(2-methoxyacetyl)diazinan-1-yl]-3-oxopropyl]-N-hydroxyformamide
CID 56680553

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC[C@H](C)OC(=O)NC(=O)[N+]1(C(=O)[C@H](CC2CCCC2)CN(O)C=O)CCC(C)(C)[C@H]1C.
What is the InChIKey of [(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?
The InChIKey is IMULUKLPZZMFLH-WUAUBAKMSA-O. The full InChI is InChI=1S/C23H39N3O7/c1-16(14-32-5)33-22(30)24-21(29)26(11-10-23(3,4)17(26)2)20(28)19(13-25(31)15-27)12-18-8-6-7-9-18/h15-19,31H,6-14H2,1-5H3/p+1/t16-,17+,19+,26?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 470.59 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91309372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).