(2S)-2-[[(1S)-5-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid

C14H26N6O6 — CID 122541687

IUPAC(2S)-2-[[(1S)-5-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)[C@H](NC(=O)N[C@@H](CCCCN)c1nc([C@@H](N)CO)no1)C(=O)O
InChIInChI=1S/C14H26N6O6/c1-7(22)10(13(23)24)18-14(25)17-9(4-2-3-5-15)12-19-11(20-26-12)8(16)6-21/h7-10,21-22H,2-6,15-16H2,1H3,(H,23,24)(H2,17,18,25)/t7?,8-,9-,10-/m0/s1
InChIKeyPIENAXLSBDIGLS-CFEUDACVSA-N
MW374.40 g/mol
LogP-1.63
Rot. Bonds11

About (2S)-2-[[(1S)-5-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid

(2S)-2-[[(1S)-5-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 122541687) has the molecular formula C14H26N6O6 and a molecular weight of 374.40 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID122541687
Molecular FormulaC14H26N6O6
Molecular Weight374.40 g/mol
Exact Mass374.19
IUPAC Name(2S)-2-[[(1S)-5-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)[C@H](NC(=O)N[C@@H](CCCCN)c1nc([C@@H](N)CO)no1)C(=O)O
InChIInChI=1S/C14H26N6O6/c1-7(22)10(13(23)24)18-14(25)17-9(4-2-3-5-15)12-19-11(20-26-12)8(16)6-21/h7-10,21-22H,2-6,15-16H2,1H3,(H,23,24)(H2,17,18,25)/t7?,8-,9-,10-/m0/s1
InChIKeyPIENAXLSBDIGLS-CFEUDACVSA-N
XLogP-1.63
TPSA209.85 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.40
LogP ≤ 5-1.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(1S)-5-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid (CID 122541687) is (2S)-2-[[(1S)-5-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid is CC(O)[C@H](NC(=O)N[C@@H](CCCCN)c1nc([C@@H](N)CO)no1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is PIENAXLSBDIGLS-CFEUDACVSA-N. The full InChI is InChI=1S/C14H26N6O6/c1-7(22)10(13(23)24)18-14(25)17-9(4-2-3-5-15)12-19-11(20-26-12)8(16)6-21/h7-10,21-22H,2-6,15-16H2,1H3,(H,23,24)(H2,17,18,25)/t7?,8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid?
(2S)-2-[[(1S)-5-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 374.40 g/mol, XLogP of -1.63, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 122541687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).