(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid

C25H28F3N5O6 — CID 68600788

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N1CCOCC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O4.C2HF3O2/c1-15(17-5-3-2-4-6-17)26-23(31)28-20(22(30)27-9-11-32-12-10-27)18(21(28)29)13-16-7-8-25-19(24)14-16;3-2(4,5)1(6)7/h2-8,14-15,18,20H,9-13H2,1H3,(H2,24,25)(H,26,31);(H,6,7)/t15-,18-,20+;/m1./s1
InChIKeyIYJCOQQHODUSHU-FOSCJKOFSA-N
MW551.52 g/mol
LogP2.00
Rot. Bonds5

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68600788) has the molecular formula C25H28F3N5O6 and a molecular weight of 551.52 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68600788
Molecular FormulaC25H28F3N5O6
Molecular Weight551.52 g/mol
Exact Mass551.20
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N1CCOCC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O4.C2HF3O2/c1-15(17-5-3-2-4-6-17)26-23(31)28-20(22(30)27-9-11-32-12-10-27)18(21(28)29)13-16-7-8-25-19(24)14-16;3-2(4,5)1(6)7/h2-8,14-15,18,20H,9-13H2,1H3,(H2,24,25)(H,26,31);(H,6,7)/t15-,18-,20+;/m1./s1
InChIKeyIYJCOQQHODUSHU-FOSCJKOFSA-N
XLogP2.00
TPSA155.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.52
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 68600788) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid is C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N1CCOCC1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IYJCOQQHODUSHU-FOSCJKOFSA-N. The full InChI is InChI=1S/C23H27N5O4.C2HF3O2/c1-15(17-5-3-2-4-6-17)26-23(31)28-20(22(30)27-9-11-32-12-10-27)18(21(28)29)13-16-7-8-25-19(24)14-16;3-2(4,5)1(6)7/h2-8,14-15,18,20H,9-13H2,1H3,(H2,24,25)(H,26,31);(H,6,7)/t15-,18-,20+;/m1./s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 551.52 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68600788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).