tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C74H98F6N8O13 — CID 158545298

IUPACtert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCC(=O)NCCN1C(=O)C(C)(CC)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.CCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2N(CCN(Cc2ccccc2)C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C43H53F3N4O7.C31H45F3N4O6/c1-8-42(7)38(52)49(23-22-48(26-30-16-11-9-12-17-30)39(53)55-28-31-18-13-10-14-19-31)35-24-33(34(43(44,45)46)25-36(35)56-42)37(51)50(29(2)3)32-20-15-21-47(27-32)40(54)57-41(4,5)6;1-9-25(39)35-13-15-37-23-16-21(22(31(32,33)34)17-24(23)43-30(8,10-2)27(37)41)26(40)38(19(3)4)20-12-11-14-36(18-20)28(42)44-29(5,6)7/h9-14,16-19,24-25,29,32H,8,15,20-23,26-28H2,1-7H3;16-17,19-20H,9-15,18H2,1-8H3,(H,35,39)/t32-,42?;20-,30?/m11/s1
InChIKeyHPAOEAZOIBCADP-STRLEVKBSA-N
MW1421.63 g/mol
LogP14.06
Rot. Bonds19

About tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 158545298) has the molecular formula C74H98F6N8O13 and a molecular weight of 1421.63 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID158545298
Molecular FormulaC74H98F6N8O13
Molecular Weight1421.63 g/mol
Exact Mass1420.72
IUPAC Nametert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCC(=O)NCCN1C(=O)C(C)(CC)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.CCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2N(CCN(Cc2ccccc2)C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C43H53F3N4O7.C31H45F3N4O6/c1-8-42(7)38(52)49(23-22-48(26-30-16-11-9-12-17-30)39(53)55-28-31-18-13-10-14-19-31)35-24-33(34(43(44,45)46)25-36(35)56-42)37(51)50(29(2)3)32-20-15-21-47(27-32)40(54)57-41(4,5)6;1-9-25(39)35-13-15-37-23-16-21(22(31(32,33)34)17-24(23)43-30(8,10-2)27(37)41)26(40)38(19(3)4)20-12-11-14-36(18-20)28(42)44-29(5,6)7/h9-14,16-19,24-25,29,32H,8,15,20-23,26-28H2,1-7H3;16-17,19-20H,9-15,18H2,1-8H3,(H,35,39)/t32-,42?;20-,30?/m11/s1
InChIKeyHPAOEAZOIBCADP-STRLEVKBSA-N
XLogP14.06
TPSA217.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.63
LogP ≤ 514.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 24804816
N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 155522508
N-isopropyl-3-oxo-N-(4-((1,2,3,4-tetrahydroisoquinolin-6-yl)carbamoyl)benzyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxamide 2,2,2-trifluoroacetate
CID 169785641
N-cyclopropyl-N-[[4-[[2-[6-(methylamino)hexanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171975629
2-{6-[2-(2,3-Dimethylphenoxy)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-YL}-N-phenylpropanamide
CID 46034729
N-cyclohexyl-4-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 46035266
[(1R)-1-(2-methylpropanoyloxy)ethyl] (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49872017
N-(2-amino-2-oxoethyl)-3-[3-[4-[3-(dimethylamino)propoxy]phenyl]-7-[(2-naphthalen-2-yloxyacetyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 9853926
N-(2-amino-2-oxoethyl)-3-[3-(3,4-difluorophenyl)-7-[(2-naphthalen-2-yloxyacetyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-(dimethylamino)ethyl]propanamide
CID 9961244
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[[2-(methoxymethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49871832
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49871833
1-(2,2-difluoroacetyl)oxyethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49872210

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 158545298) is tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CCC(=O)NCCN1C(=O)C(C)(CC)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.CCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2N(CCN(Cc2ccccc2)C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is HPAOEAZOIBCADP-STRLEVKBSA-N. The full InChI is InChI=1S/C43H53F3N4O7.C31H45F3N4O6/c1-8-42(7)38(52)49(23-22-48(26-30-16-11-9-12-17-30)39(53)55-28-31-18-13-10-14-19-31)35-24-33(34(43(44,45)46)25-36(35)56-42)37(51)50(29(2)3)32-20-15-21-47(27-32)40(54)57-41(4,5)6;1-9-25(39)35-13-15-37-23-16-21(22(31(32,33)34)17-24(23)43-30(8,10-2)27(37)41)26(40)38(19(3)4)20-12-11-14-36(18-20)28(42)44-29(5,6)7/h9-14,16-19,24-25,29,32H,8,15,20-23,26-28H2,1-7H3;16-17,19-20H,9-15,18H2,1-8H3,(H,35,39)/t32-,42?;20-,30?/m11/s1.
What are the key properties of tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 1421.63 g/mol, XLogP of 14.06, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 158545298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).