formic acid;(2S,3R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide

C20H26N4O5 — CID 154914318

IUPACformic acid;(2S,3R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide
SMILESCC(C)N1C(=O)CO[C@H](C(=O)N(C)Cc2ncc[nH]2)[C@H]1c1ccccc1.O=CO
InChIInChI=1S/C19H24N4O3.CH2O2/c1-13(2)23-16(24)12-26-18(17(23)14-7-5-4-6-8-14)19(25)22(3)11-15-20-9-10-21-15;2-1-3/h4-10,13,17-18H,11-12H2,1-3H3,(H,20,21);1H,(H,2,3)/t17-,18+;/m1./s1
InChIKeyVQYOWVDUQMZCNW-URBRKQAFSA-N
MW402.45 g/mol
LogP1.45
Rot. Bonds5

About formic acid;(2S,3R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide

formic acid;(2S,3R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide (PubChem CID 154914318) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is formic acid;(2S,3R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide.

Molecular Properties

Compound Nameformic acid;(2S,3R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide
PubChem CID154914318
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Nameformic acid;(2S,3R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide
SMILESCC(C)N1C(=O)CO[C@H](C(=O)N(C)Cc2ncc[nH]2)[C@H]1c1ccccc1.O=CO
InChIInChI=1S/C19H24N4O3.CH2O2/c1-13(2)23-16(24)12-26-18(17(23)14-7-5-4-6-8-14)19(25)22(3)11-15-20-9-10-21-15;2-1-3/h4-10,13,17-18H,11-12H2,1-3H3,(H,20,21);1H,(H,2,3)/t17-,18+;/m1./s1
InChIKeyVQYOWVDUQMZCNW-URBRKQAFSA-N
XLogP1.45
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;(2S,3R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide?
The IUPAC name of formic acid;(2S,3R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide (CID 154914318) is formic acid;(2S,3R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide.
What is the SMILES notation for formic acid;(2S,3R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide?
The canonical SMILES for formic acid;(2S,3R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide is CC(C)N1C(=O)CO[C@H](C(=O)N(C)Cc2ncc[nH]2)[C@H]1c1ccccc1.O=CO.
What is the InChIKey of formic acid;(2S,3R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide?
The InChIKey is VQYOWVDUQMZCNW-URBRKQAFSA-N. The full InChI is InChI=1S/C19H24N4O3.CH2O2/c1-13(2)23-16(24)12-26-18(17(23)14-7-5-4-6-8-14)19(25)22(3)11-15-20-9-10-21-15;2-1-3/h4-10,13,17-18H,11-12H2,1-3H3,(H,20,21);1H,(H,2,3)/t17-,18+;/m1./s1.
What are the key properties of formic acid;(2S,3R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide?
formic acid;(2S,3R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(2S,3R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide is sourced from PubChem (CID 154914318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).