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

C79H99F3N8O18 — CID 159475141

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

tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;bis(carbon dioxide) (PubChem CID 159475141) has the molecular formula C79H99F3N8O18 and a molecular weight of 1505.69 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;bis(carbon dioxide).

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;bis(carbon dioxide)
• PubChem CID: 159475141
• Molecular Formula: C79H99F3N8O18
• Molecular Weight: 1505.69 g/mol
• Exact Mass: 1504.70
• IUPAC Name: tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;bis(carbon dioxide)
• SMILES: 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(CCNC(=O)OCc2ccccc2)C1=O.Cc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)N(CCN(Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)C(C)O2.O=C=O.O=C=O
• InChI: InChI=1S/C41H52N4O7.C36H47F3N4O7.2CO2/c1-28(2)45(33-19-14-20-42(26-33)40(49)52-41(5,6)7)38(47)34-24-35-36(23-29(34)3)51-30(4)37(46)44(35)22-21-43(25-31-15-10-8-11-16-31)39(48)50-27-32-17-12-9-13-18-32;1-8-35(7)31(45)42(18-16-40-32(46)48-22-24-13-10-9-11-14-24)28-19-26(27(36(37,38)39)20-29(28)49-35)30(44)43(23(2)3)25-15-12-17-41(21-25)33(47)50-34(4,5)6;2*2-1-3/h8-13,15-18,23-24,28,30,33H,14,19-22,25-27H2,1-7H3;9-11,13-14,19-20,23,25H,8,12,15-18,21-22H2,1-7H3,(H,40,46);;/t30?,33-;25-,35?;;/m11../s1
• InChIKey: LWHBSSDONFAVMO-JAZNGBRASA-N
• XLogP: 12.81
• TPSA: 294.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1505.69
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;bis(carbon dioxide)?

The IUPAC name of tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;bis(carbon dioxide) (CID 159475141) is tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;bis(carbon dioxide).

What is the SMILES notation for tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;bis(carbon dioxide)?

The canonical SMILES for tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;bis(carbon dioxide) is 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(CCNC(=O)OCc2ccccc2)C1=O.Cc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)N(CCN(Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)C(C)O2.O=C=O.O=C=O.

What is the InChIKey of tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;bis(carbon dioxide)?

The InChIKey is LWHBSSDONFAVMO-JAZNGBRASA-N. The full InChI is InChI=1S/C41H52N4O7.C36H47F3N4O7.2CO2/c1-28(2)45(33-19-14-20-42(26-33)40(49)52-41(5,6)7)38(47)34-24-35-36(23-29(34)3)51-30(4)37(46)44(35)22-21-43(25-31-15-10-8-11-16-31)39(48)50-27-32-17-12-9-13-18-32;1-8-35(7)31(45)42(18-16-40-32(46)48-22-24-13-10-9-11-14-24)28-19-26(27(36(37,38)39)20-29(28)49-35)30(44)43(23(2)3)25-15-12-17-41(21-25)33(47)50-34(4,5)6;2*2-1-3/h8-13,15-18,23-24,28,30,33H,14,19-22,25-27H2,1-7H3;9-11,13-14,19-20,23,25H,8,12,15-18,21-22H2,1-7H3,(H,40,46);;/t30?,33-;25-,35?;;/m11../s1.

What are the key properties of tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;bis(carbon dioxide)?

tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;bis(carbon dioxide) has a molecular weight of 1505.69 g/mol, XLogP of 12.81, 19 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;bis(carbon dioxide) is sourced from PubChem (CID 159475141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).