[(2R)-2-[(3S)-3-amino-3-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]propyl]-5-oxopyrrolidin-1-yl] hydrogen sulfate

C13H22N6O7S — CID 130217583

IUPAC[(2R)-2-[(3S)-3-amino-3-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]propyl]-5-oxopyrrolidin-1-yl] hydrogen sulfate
SMILESNC(N)=NC[C@H](O)c1cc([C@@H](N)CC[C@@H]2CCC(=O)N2OS(=O)(=O)O)no1
InChIInChI=1S/C13H22N6O7S/c14-8(9-5-11(25-18-9)10(20)6-17-13(15)16)3-1-7-2-4-12(21)19(7)26-27(22,23)24/h5,7-8,10,20H,1-4,6,14H2,(H4,15,16,17)(H,22,23,24)/t7-,8+,10+/m1/s1
InChIKeyKXAIWTZFLNUTHK-WEDXCCLWSA-N
MW406.42 g/mol
LogP-1.51
Rot. Bonds9

About [(2R)-2-[(3S)-3-amino-3-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]propyl]-5-oxopyrrolidin-1-yl] hydrogen sulfate

[(2R)-2-[(3S)-3-amino-3-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]propyl]-5-oxopyrrolidin-1-yl] hydrogen sulfate (PubChem CID 130217583) has the molecular formula C13H22N6O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is [(2R)-2-[(3S)-3-amino-3-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]propyl]-5-oxopyrrolidin-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R)-2-[(3S)-3-amino-3-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]propyl]-5-oxopyrrolidin-1-yl] hydrogen sulfate
PubChem CID130217583
Molecular FormulaC13H22N6O7S
Molecular Weight406.42 g/mol
Exact Mass406.13
IUPAC Name[(2R)-2-[(3S)-3-amino-3-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]propyl]-5-oxopyrrolidin-1-yl] hydrogen sulfate
SMILESNC(N)=NC[C@H](O)c1cc([C@@H](N)CC[C@@H]2CCC(=O)N2OS(=O)(=O)O)no1
InChIInChI=1S/C13H22N6O7S/c14-8(9-5-11(25-18-9)10(20)6-17-13(15)16)3-1-7-2-4-12(21)19(7)26-27(22,23)24/h5,7-8,10,20H,1-4,6,14H2,(H4,15,16,17)(H,22,23,24)/t7-,8+,10+/m1/s1
InChIKeyKXAIWTZFLNUTHK-WEDXCCLWSA-N
XLogP-1.51
TPSA220.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 5-1.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3S)-3-amino-3-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]propyl]-5-oxopyrrolidin-1-yl] hydrogen sulfate?
The IUPAC name of [(2R)-2-[(3S)-3-amino-3-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]propyl]-5-oxopyrrolidin-1-yl] hydrogen sulfate (CID 130217583) is [(2R)-2-[(3S)-3-amino-3-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]propyl]-5-oxopyrrolidin-1-yl] hydrogen sulfate.
What is the SMILES notation for [(2R)-2-[(3S)-3-amino-3-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]propyl]-5-oxopyrrolidin-1-yl] hydrogen sulfate?
The canonical SMILES for [(2R)-2-[(3S)-3-amino-3-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]propyl]-5-oxopyrrolidin-1-yl] hydrogen sulfate is NC(N)=NC[C@H](O)c1cc([C@@H](N)CC[C@@H]2CCC(=O)N2OS(=O)(=O)O)no1.
What is the InChIKey of [(2R)-2-[(3S)-3-amino-3-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]propyl]-5-oxopyrrolidin-1-yl] hydrogen sulfate?
The InChIKey is KXAIWTZFLNUTHK-WEDXCCLWSA-N. The full InChI is InChI=1S/C13H22N6O7S/c14-8(9-5-11(25-18-9)10(20)6-17-13(15)16)3-1-7-2-4-12(21)19(7)26-27(22,23)24/h5,7-8,10,20H,1-4,6,14H2,(H4,15,16,17)(H,22,23,24)/t7-,8+,10+/m1/s1.
What are the key properties of [(2R)-2-[(3S)-3-amino-3-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]propyl]-5-oxopyrrolidin-1-yl] hydrogen sulfate?
[(2R)-2-[(3S)-3-amino-3-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]propyl]-5-oxopyrrolidin-1-yl] hydrogen sulfate has a molecular weight of 406.42 g/mol, XLogP of -1.51, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3S)-3-amino-3-[5-[(1S)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]propyl]-5-oxopyrrolidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 130217583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).