[(2S)-1-methoxypropan-2-yl] (2S)-2-carbamoyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3,3-dimethylpyrrolidin-1-ium-1-carboxylate

C22H38N3O7+ — CID 87353987

IUPAC[(2S)-1-methoxypropan-2-yl] (2S)-2-carbamoyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3,3-dimethylpyrrolidin-1-ium-1-carboxylate
SMILESCOC[C@H](C)OC(=O)[N+]1(C(=O)[C@H](CC2CCCC2)CN(O)C=O)CCC(C)(C)[C@H]1C(N)=O
InChIInChI=1S/C22H37N3O7/c1-15(13-31-4)32-21(29)25(10-9-22(2,3)18(25)19(23)27)20(28)17(12-24(30)14-26)11-16-7-5-6-8-16/h14-18,30H,5-13H2,1-4H3,(H-,23,27)/p+1/t15-,17+,18+,25?/m0/s1
InChIKeyGVDSIFSEJFYESD-QPXBQTFWSA-O
MW456.56 g/mol
LogP1.83
Rot. Bonds10

About [(2S)-1-methoxypropan-2-yl] (2S)-2-carbamoyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3,3-dimethylpyrrolidin-1-ium-1-carboxylate

[(2S)-1-methoxypropan-2-yl] (2S)-2-carbamoyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3,3-dimethylpyrrolidin-1-ium-1-carboxylate (PubChem CID 87353987) has the molecular formula C22H38N3O7+ and a molecular weight of 456.56 g/mol. Its IUPAC name is [(2S)-1-methoxypropan-2-yl] (2S)-2-carbamoyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3,3-dimethylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-methoxypropan-2-yl] (2S)-2-carbamoyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3,3-dimethylpyrrolidin-1-ium-1-carboxylate
PubChem CID87353987
Molecular FormulaC22H38N3O7+
Molecular Weight456.56 g/mol
Exact Mass456.27
IUPAC Name[(2S)-1-methoxypropan-2-yl] (2S)-2-carbamoyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3,3-dimethylpyrrolidin-1-ium-1-carboxylate
SMILESCOC[C@H](C)OC(=O)[N+]1(C(=O)[C@H](CC2CCCC2)CN(O)C=O)CCC(C)(C)[C@H]1C(N)=O
InChIInChI=1S/C22H37N3O7/c1-15(13-31-4)32-21(29)25(10-9-22(2,3)18(25)19(23)27)20(28)17(12-24(30)14-26)11-16-7-5-6-8-16/h14-18,30H,5-13H2,1-4H3,(H-,23,27)/p+1/t15-,17+,18+,25?/m0/s1
InChIKeyGVDSIFSEJFYESD-QPXBQTFWSA-O
XLogP1.83
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxypropan-2-yl] (2S)-2-carbamoyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3,3-dimethylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of [(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) is [(2S)-1-methoxypropan-2-yl] (2S)-2-carbamoyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3,3-dimethylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for [(2S)-1-methoxypropan-2-yl] (2S)-2-carbamoyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3,3-dimethylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for [(2S)-1-methoxypropan-2-yl] (2S)-2-carbamoyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3,3-dimethylpyrrolidin-1-ium-1-carboxylate is COC[C@H](C)OC(=O)[N+]1(C(=O)[C@H](CC2CCCC2)CN(O)C=O)CCC(C)(C)[C@H]1C(N)=O.
What is the InChIKey of [(2S)-1-methoxypropan-2-yl] (2S)-2-carbamoyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3,3-dimethylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is GVDSIFSEJFYESD-QPXBQTFWSA-O. The full InChI is InChI=1S/C22H37N3O7/c1-15(13-31-4)32-21(29)25(10-9-22(2,3)18(25)19(23)27)20(28)17(12-24(30)14-26)11-16-7-5-6-8-16/h14-18,30H,5-13H2,1-4H3,(H-,23,27)/p+1/t15-,17+,18+,25?/m0/s1.
What are the key properties of [(2S)-1-methoxypropan-2-yl] (2S)-2-carbamoyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3,3-dimethylpyrrolidin-1-ium-1-carboxylate?
[(2S)-1-methoxypropan-2-yl] (2S)-2-carbamoyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3,3-dimethylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 1.83, 10 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] (2S)-2-carbamoyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3,3-dimethylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 87353987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).