(2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid

C26H33F5N4O6 — CID 67332102

IUPAC(2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)C(F)F)[C@@H]1CC[C@H](C)N(C(=O)O)C1
InChIInChI=1S/C26H33F5N4O6/c1-13(2)35(15-7-6-14(3)34(12-15)24(39)40)22(37)16-10-18-19(11-17(16)26(29,30)31)41-25(4,5)23(38)33(18)9-8-32-21(36)20(27)28/h10-11,13-15,20H,6-9,12H2,1-5H3,(H,32,36)(H,39,40)/t14-,15+/m0/s1
InChIKeyPGGJYOKBRVGDQC-LSDHHAIUSA-N
MW592.56 g/mol
LogP3.97
Rot. Bonds7

About (2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid

(2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid (PubChem CID 67332102) has the molecular formula C26H33F5N4O6 and a molecular weight of 592.56 g/mol. Its IUPAC name is (2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid
PubChem CID67332102
Molecular FormulaC26H33F5N4O6
Molecular Weight592.56 g/mol
Exact Mass592.23
IUPAC Name(2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)C(F)F)[C@@H]1CC[C@H](C)N(C(=O)O)C1
InChIInChI=1S/C26H33F5N4O6/c1-13(2)35(15-7-6-14(3)34(12-15)24(39)40)22(37)16-10-18-19(11-17(16)26(29,30)31)41-25(4,5)23(38)33(18)9-8-32-21(36)20(27)28/h10-11,13-15,20H,6-9,12H2,1-5H3,(H,32,36)(H,39,40)/t14-,15+/m0/s1
InChIKeyPGGJYOKBRVGDQC-LSDHHAIUSA-N
XLogP3.97
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of (2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid (CID 67332102) is (2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)C(F)F)[C@@H]1CC[C@H](C)N(C(=O)O)C1.
What is the InChIKey of (2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid?
The InChIKey is PGGJYOKBRVGDQC-LSDHHAIUSA-N. The full InChI is InChI=1S/C26H33F5N4O6/c1-13(2)35(15-7-6-14(3)34(12-15)24(39)40)22(37)16-10-18-19(11-17(16)26(29,30)31)41-25(4,5)23(38)33(18)9-8-32-21(36)20(27)28/h10-11,13-15,20H,6-9,12H2,1-5H3,(H,32,36)(H,39,40)/t14-,15+/m0/s1.
What are the key properties of (2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid?
(2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid has a molecular weight of 592.56 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67332102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).