(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide

C21H25BrN6O6 — CID 176621440

IUPAC(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide
SMILESC[C@@H]1CN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@H]2CN[C@H](C(=O)Nc3cnoc3)C2)C[C@H](C)O1
InChIInChI=1S/C21H25BrN6O6/c1-11-8-27(9-12(2)34-11)21(30)16-3-13(22)4-18(28(31)32)19(16)25-14-5-17(23-6-14)20(29)26-15-7-24-33-10-15/h3-4,7,10-12,14,17,23,25H,5-6,8-9H2,1-2H3,(H,26,29)/t11-,12+,14-,17+/m1/s1
InChIKeyXQQHHYJYXMOEOW-GNNTXSLPSA-N
MW537.37 g/mol
LogP2.38
Rot. Bonds6

About (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide

(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide (PubChem CID 176621440) has the molecular formula C21H25BrN6O6 and a molecular weight of 537.37 g/mol. Its IUPAC name is (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide
PubChem CID176621440
Molecular FormulaC21H25BrN6O6
Molecular Weight537.37 g/mol
Exact Mass536.10
IUPAC Name(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide
SMILESC[C@@H]1CN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@H]2CN[C@H](C(=O)Nc3cnoc3)C2)C[C@H](C)O1
InChIInChI=1S/C21H25BrN6O6/c1-11-8-27(9-12(2)34-11)21(30)16-3-13(22)4-18(28(31)32)19(16)25-14-5-17(23-6-14)20(29)26-15-7-24-33-10-15/h3-4,7,10-12,14,17,23,25H,5-6,8-9H2,1-2H3,(H,26,29)/t11-,12+,14-,17+/m1/s1
InChIKeyXQQHHYJYXMOEOW-GNNTXSLPSA-N
XLogP2.38
TPSA151.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.37
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

US20250042889, Example 161
CID 175680687
US20250042889, Example 182
CID 175680706
US20250042889, Example 199
CID 175680722
US20250042889, Example 372
CID 175680883
US20250042889, Example 374
CID 175680885
US20250042889, Example 375
CID 175680886
US20250042889, Example 380
CID 175680890
US20250042889, Example 382
CID 175680892
US20250042889, Example 406
CID 175680913
[(3R)-3-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 176621486
[(4S)-4-[4-bromo-2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 176621622
(2S)-N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-1-(isoxazole-5-carbonyl)pyrrolidine-2-carboxamide
CID 49775501

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide (CID 176621440) is (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide is C[C@@H]1CN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@H]2CN[C@H](C(=O)Nc3cnoc3)C2)C[C@H](C)O1.
What is the InChIKey of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is XQQHHYJYXMOEOW-GNNTXSLPSA-N. The full InChI is InChI=1S/C21H25BrN6O6/c1-11-8-27(9-12(2)34-11)21(30)16-3-13(22)4-18(28(31)32)19(16)25-14-5-17(23-6-14)20(29)26-15-7-24-33-10-15/h3-4,7,10-12,14,17,23,25H,5-6,8-9H2,1-2H3,(H,26,29)/t11-,12+,14-,17+/m1/s1.
What are the key properties of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 537.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 176621440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).