[(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium

C13H21N6O7+ — CID 148636020

IUPAC[(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium
SMILESNC(=O)CC[C@H](N)c1noc(CNC(=O)N[C@@H](CCC(=O)O)C(=O)[OH2+])n1
InChIInChI=1S/C13H20N6O7/c14-6(1-3-8(15)20)11-18-9(26-19-11)5-16-13(25)17-7(12(23)24)2-4-10(21)22/h6-7H,1-5,14H2,(H2,15,20)(H,21,22)(H,23,24)(H2,16,17,25)/p+1/t6-,7-/m0/s1
InChIKeyNJBWYJCZWUJOOU-BQBZGAKWSA-O
MW373.35 g/mol
LogP-2.38
Rot. Bonds11

About [(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium

[(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium (PubChem CID 148636020) has the molecular formula C13H21N6O7+ and a molecular weight of 373.35 g/mol. Its IUPAC name is [(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium.

Molecular Properties

Compound Name[(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium
PubChem CID148636020
Molecular FormulaC13H21N6O7+
Molecular Weight373.35 g/mol
Exact Mass373.15
IUPAC Name[(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium
SMILESNC(=O)CC[C@H](N)c1noc(CNC(=O)N[C@@H](CCC(=O)O)C(=O)[OH2+])n1
InChIInChI=1S/C13H20N6O7/c14-6(1-3-8(15)20)11-18-9(26-19-11)5-16-13(25)17-7(12(23)24)2-4-10(21)22/h6-7H,1-5,14H2,(H2,15,20)(H,21,22)(H,23,24)(H2,16,17,25)/p+1/t6-,7-/m0/s1
InChIKeyNJBWYJCZWUJOOU-BQBZGAKWSA-O
XLogP-2.38
TPSA226.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 5-2.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium?
The IUPAC name of [(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium (CID 148636020) is [(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium.
What is the SMILES notation for [(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium?
The canonical SMILES for [(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium is NC(=O)CC[C@H](N)c1noc(CNC(=O)N[C@@H](CCC(=O)O)C(=O)[OH2+])n1.
What is the InChIKey of [(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium?
The InChIKey is NJBWYJCZWUJOOU-BQBZGAKWSA-O. The full InChI is InChI=1S/C13H20N6O7/c14-6(1-3-8(15)20)11-18-9(26-19-11)5-16-13(25)17-7(12(23)24)2-4-10(21)22/h6-7H,1-5,14H2,(H2,15,20)(H,21,22)(H,23,24)(H2,16,17,25)/p+1/t6-,7-/m0/s1.
What are the key properties of [(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium?
[(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium has a molecular weight of 373.35 g/mol, XLogP of -2.38, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-carboxy-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]butanoyl]oxidanium is sourced from PubChem (CID 148636020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).