(2S,3R)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide

C17H22N6O3 — CID 134712674

IUPAC(2S,3R)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide
SMILESCC(C)N1C(=O)CO[C@H](C(=O)NCc2nc(N)n[nH]2)[C@H]1c1ccccc1
InChIInChI=1S/C17H22N6O3/c1-10(2)23-13(24)9-26-15(14(23)11-6-4-3-5-7-11)16(25)19-8-12-20-17(18)22-21-12/h3-7,10,14-15H,8-9H2,1-2H3,(H,19,25)(H3,18,20,21,22)/t14-,15+/m1/s1
InChIKeySAVAOIKBLCZEPC-CABCVRRESA-N
MW358.40 g/mol
LogP0.38
Rot. Bonds5

About (2S,3R)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide

(2S,3R)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide (PubChem CID 134712674) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2S,3R)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide
PubChem CID134712674
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name(2S,3R)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide
SMILESCC(C)N1C(=O)CO[C@H](C(=O)NCc2nc(N)n[nH]2)[C@H]1c1ccccc1
InChIInChI=1S/C17H22N6O3/c1-10(2)23-13(24)9-26-15(14(23)11-6-4-3-5-7-11)16(25)19-8-12-20-17(18)22-21-12/h3-7,10,14-15H,8-9H2,1-2H3,(H,19,25)(H3,18,20,21,22)/t14-,15+/m1/s1
InChIKeySAVAOIKBLCZEPC-CABCVRRESA-N
XLogP0.38
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide?
The IUPAC name of (2S,3R)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide (CID 134712674) is (2S,3R)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide is CC(C)N1C(=O)CO[C@H](C(=O)NCc2nc(N)n[nH]2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3R)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide?
The InChIKey is SAVAOIKBLCZEPC-CABCVRRESA-N. The full InChI is InChI=1S/C17H22N6O3/c1-10(2)23-13(24)9-26-15(14(23)11-6-4-3-5-7-11)16(25)19-8-12-20-17(18)22-21-12/h3-7,10,14-15H,8-9H2,1-2H3,(H,19,25)(H3,18,20,21,22)/t14-,15+/m1/s1.
What are the key properties of (2S,3R)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide?
(2S,3R)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide is sourced from PubChem (CID 134712674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).