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

C20H34N3O5+ — CID 87704793

IUPAC(2S)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(3-methylbutanoyl)pyrrolidin-1-ium-2-carboxamide
SMILESCC(C)CC(=O)[N+]1(C(=O)[C@@H](CC2CCCC2)CN(O)C=O)CCC[C@H]1C(N)=O
InChIInChI=1S/C20H33N3O5/c1-14(2)10-18(25)23(9-5-8-17(23)19(21)26)20(27)16(12-22(28)13-24)11-15-6-3-4-7-15/h13-17,28H,3-12H2,1-2H3,(H-,21,26)/p+1/t16-,17-,23?/m0/s1
InChIKeyPFHWNKNPUIYVAC-UYHNVOLQSA-O
MW396.51 g/mol
LogP1.59
Rot. Bonds9

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

(2S)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(3-methylbutanoyl)pyrrolidin-1-ium-2-carboxamide (PubChem CID 87704793) has the molecular formula C20H34N3O5+ and a molecular weight of 396.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(3-methylbutanoyl)pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(3-methylbutanoyl)pyrrolidin-1-ium-2-carboxamide
PubChem CID87704793
Molecular FormulaC20H34N3O5+
Molecular Weight396.51 g/mol
Exact Mass396.25
IUPAC Name(2S)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(3-methylbutanoyl)pyrrolidin-1-ium-2-carboxamide
SMILESCC(C)CC(=O)[N+]1(C(=O)[C@@H](CC2CCCC2)CN(O)C=O)CCC[C@H]1C(N)=O
InChIInChI=1S/C20H33N3O5/c1-14(2)10-18(25)23(9-5-8-17(23)19(21)26)20(27)16(12-22(28)13-24)11-15-6-3-4-7-15/h13-17,28H,3-12H2,1-2H3,(H-,21,26)/p+1/t16-,17-,23?/m0/s1
InChIKeyPFHWNKNPUIYVAC-UYHNVOLQSA-O
XLogP1.59
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(3-methylbutanoyl)pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(3-methylbutanoyl)pyrrolidin-1-ium-2-carboxamide (CID 87704793) is (2S)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(3-methylbutanoyl)pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(3-methylbutanoyl)pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(3-methylbutanoyl)pyrrolidin-1-ium-2-carboxamide is CC(C)CC(=O)[N+]1(C(=O)[C@@H](CC2CCCC2)CN(O)C=O)CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(3-methylbutanoyl)pyrrolidin-1-ium-2-carboxamide?
The InChIKey is PFHWNKNPUIYVAC-UYHNVOLQSA-O. The full InChI is InChI=1S/C20H33N3O5/c1-14(2)10-18(25)23(9-5-8-17(23)19(21)26)20(27)16(12-22(28)13-24)11-15-6-3-4-7-15/h13-17,28H,3-12H2,1-2H3,(H-,21,26)/p+1/t16-,17-,23?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(3-methylbutanoyl)pyrrolidin-1-ium-2-carboxamide?
(2S)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(3-methylbutanoyl)pyrrolidin-1-ium-2-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(3-methylbutanoyl)pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87704793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).