(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide

C28H36N6O4 — CID 139548807

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide (PubChem CID 139548807) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide
• PubChem CID: 139548807
• Molecular Formula: C28H36N6O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.28
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide
• SMILES: Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCC[C@@H](c4ccccc4)C3)[C@@H]2C(=O)NCCN2CCOCC2)ccn1
• InChI: InChI=1S/C28H36N6O4/c29-24-18-20(8-9-30-24)17-23-25(26(35)31-10-12-32-13-15-38-16-14-32)34(27(23)36)28(37)33-11-4-7-22(19-33)21-5-2-1-3-6-21/h1-3,5-6,8-9,18,22-23,25H,4,7,10-17,19H2,(H2,29,30)(H,31,35)/t22-,23-,25+/m1/s1
• InChIKey: SHVIOYDMIOSBGZ-OYRHQHFDSA-N
• XLogP: 1.48
• TPSA: 121.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide (CID 139548807) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide is Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCC[C@@H](c4ccccc4)C3)[C@@H]2C(=O)NCCN2CCOCC2)ccn1.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide?

The InChIKey is SHVIOYDMIOSBGZ-OYRHQHFDSA-N. The full InChI is InChI=1S/C28H36N6O4/c29-24-18-20(8-9-30-24)17-23-25(26(35)31-10-12-32-13-15-38-16-14-32)34(27(23)36)28(37)33-11-4-7-22(19-33)21-5-2-1-3-6-21/h1-3,5-6,8-9,18,22-23,25H,4,7,10-17,19H2,(H2,29,30)(H,31,35)/t22-,23-,25+/m1/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 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]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide is sourced from PubChem (CID 139548807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).