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

C14H22N6O7 — CID 175259457

IUPAC2-[[3-amino-1-[3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)NC(CC(N)=O)c1nc([C@@H]2C[C@@H](O)CN2)no1)C(=O)O
InChIInChI=1S/C14H22N6O7/c1-5(21)10(13(24)25)18-14(26)17-8(3-9(15)23)12-19-11(20-27-12)7-2-6(22)4-16-7/h5-8,10,16,21-22H,2-4H2,1H3,(H2,15,23)(H,24,25)(H2,17,18,26)/t5?,6-,7+,8?,10?/m1/s1
InChIKeyODNPESGMTVECDC-IKCIDTAISA-N
MW386.37 g/mol
LogP-2.49
Rot. Bonds8

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

2-[[3-amino-1-[3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 175259457) has the molecular formula C14H22N6O7 and a molecular weight of 386.37 g/mol. Its IUPAC name is 2-[[3-amino-1-[3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[3-amino-1-[3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID175259457
Molecular FormulaC14H22N6O7
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name2-[[3-amino-1-[3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)NC(CC(N)=O)c1nc([C@@H]2C[C@@H](O)CN2)no1)C(=O)O
InChIInChI=1S/C14H22N6O7/c1-5(21)10(13(24)25)18-14(26)17-8(3-9(15)23)12-19-11(20-27-12)7-2-6(22)4-16-7/h5-8,10,16,21-22H,2-4H2,1H3,(H2,15,23)(H,24,25)(H2,17,18,26)/t5?,6-,7+,8?,10?/m1/s1
InChIKeyODNPESGMTVECDC-IKCIDTAISA-N
XLogP-2.49
TPSA212.93 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.37
LogP ≤ 5-2.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-[[3-amino-1-[3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-1-[3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[3-amino-1-[3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (CID 175259457) is 2-[[3-amino-1-[3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[3-amino-1-[3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[3-amino-1-[3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)NC(CC(N)=O)c1nc([C@@H]2C[C@@H](O)CN2)no1)C(=O)O.
What is the InChIKey of 2-[[3-amino-1-[3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is ODNPESGMTVECDC-IKCIDTAISA-N. The full InChI is InChI=1S/C14H22N6O7/c1-5(21)10(13(24)25)18-14(26)17-8(3-9(15)23)12-19-11(20-27-12)7-2-6(22)4-16-7/h5-8,10,16,21-22H,2-4H2,1H3,(H2,15,23)(H,24,25)(H2,17,18,26)/t5?,6-,7+,8?,10?/m1/s1.
What are the key properties of 2-[[3-amino-1-[3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
2-[[3-amino-1-[3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 386.37 g/mol, XLogP of -2.49, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-1-[3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175259457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).