benzyl (3S,6S,9R,10aR)-6-amino-9-azido-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane

C110H139F4N19O26P2 — CID 164980700

About benzyl (3S,6S,9R,10aR)-6-amino-9-azido-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane

benzyl (3S,6S,9R,10aR)-6-amino-9-azido-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane (PubChem CID 164980700) has the molecular formula C110H139F4N19O26P2 and a molecular weight of 2281.37 g/mol. Its IUPAC name is benzyl (3S,6S,9R,10aR)-6-amino-9-azido-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane.

Molecular Properties

• Compound Name: benzyl (3S,6S,9R,10aR)-6-amino-9-azido-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane
• PubChem CID: 164980700
• Molecular Formula: C110H139F4N19O26P2
• Molecular Weight: 2281.37 g/mol
• Exact Mass: 2279.96
• IUPAC Name: benzyl (3S,6S,9R,10aR)-6-amino-9-azido-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane
• SMILES: CC(C)(C)OC(=O)N[C@H]1CC[C@@H](N=[N+]=[N-])C[C@H]2CC[C@@H](C(=O)OCc3ccccc3)N2C1=O.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)OCc3ccccc3)N2C1=O.CCOCC.CCOCC.O=POC(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1.[N-]=[N+]=N[C@@H]1CC[C@H](N)C(=O)N2[C@H](CC[C@H]2C(=O)OCc2ccccc2)C1.[N-]=[N+]=N[C@@H]1CC[C@H](NC(=O)c2cc3cc(C(F)(F)OP=O)ccc3[nH]2)C(=O)N2[C@H](CC[C@H]2C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C28H27F2N6O6P.C23H31N5O5.C23H32N2O6.C18H23N5O3.C10H6F2NO4P.2C4H10O/c29-28(30,42-43-40)18-6-9-21-17(12-18)13-23(32-21)25(37)33-22-10-7-19(34-35-31)14-20-8-11-24(36(20)26(22)38)27(39)41-15-16-4-2-1-3-5-16;1-23(2,3)33-22(31)25-18-11-9-16(26-27-24)13-17-10-12-19(28(17)20(18)29)21(30)32-14-15-7-5-4-6-8-15;1-23(2,3)31-22(29)24-18-11-10-17(26)13-16-9-12-19(25(16)20(18)27)21(28)30-14-15-7-5-4-6-8-15;19-15-8-6-13(21-22-20)10-14-7-9-16(23(14)17(15)24)18(25)26-11-12-4-2-1-3-5-12;11-10(12,17-18-16)6-1-2-7-5(3-6)4-8(13-7)9(14)15;2*1-3-5-4-2/h1-6,9,12-13,19-20,22,24,32H,7-8,10-11,14-15H2,(H,33,37);4-8,16-19H,9-14H2,1-3H3,(H,25,31);4-8,16-19,26H,9-14H2,1-3H3,(H,24,29);1-5,13-16H,6-11,19H2;1-4,13H,(H,14,15);2*3-4H2,1-2H3/t19-,20-,22+,24+;2*16-,17-,18+,19+;13-,14-,15+,16+;;;/m1111.../s1
• InChIKey: FLCCTWUKXQVBIO-KHODVSHBSA-N
• XLogP: 19.38
• TPSA: 624.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2281.37
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,6S,9R,10aR)-6-amino-9-azido-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane?

The IUPAC name of benzyl (3S,6S,9R,10aR)-6-amino-9-azido-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane (CID 164980700) is benzyl (3S,6S,9R,10aR)-6-amino-9-azido-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane.

What is the SMILES notation for benzyl (3S,6S,9R,10aR)-6-amino-9-azido-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane?

The canonical SMILES for benzyl (3S,6S,9R,10aR)-6-amino-9-azido-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane is CC(C)(C)OC(=O)N[C@H]1CC[C@@H](N=[N+]=[N-])C[C@H]2CC[C@@H](C(=O)OCc3ccccc3)N2C1=O.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)OCc3ccccc3)N2C1=O.CCOCC.CCOCC.O=POC(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1.[N-]=[N+]=N[C@@H]1CC[C@H](N)C(=O)N2[C@H](CC[C@H]2C(=O)OCc2ccccc2)C1.[N-]=[N+]=N[C@@H]1CC[C@H](NC(=O)c2cc3cc(C(F)(F)OP=O)ccc3[nH]2)C(=O)N2[C@H](CC[C@H]2C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl (3S,6S,9R,10aR)-6-amino-9-azido-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane?

The InChIKey is FLCCTWUKXQVBIO-KHODVSHBSA-N. The full InChI is InChI=1S/C28H27F2N6O6P.C23H31N5O5.C23H32N2O6.C18H23N5O3.C10H6F2NO4P.2C4H10O/c29-28(30,42-43-40)18-6-9-21-17(12-18)13-23(32-21)25(37)33-22-10-7-19(34-35-31)14-20-8-11-24(36(20)26(22)38)27(39)41-15-16-4-2-1-3-5-16;1-23(2,3)33-22(31)25-18-11-9-16(26-27-24)13-17-10-12-19(28(17)20(18)29)21(30)32-14-15-7-5-4-6-8-15;1-23(2,3)31-22(29)24-18-11-10-17(26)13-16-9-12-19(25(16)20(18)27)21(28)30-14-15-7-5-4-6-8-15;19-15-8-6-13(21-22-20)10-14-7-9-16(23(14)17(15)24)18(25)26-11-12-4-2-1-3-5-12;11-10(12,17-18-16)6-1-2-7-5(3-6)4-8(13-7)9(14)15;2*1-3-5-4-2/h1-6,9,12-13,19-20,22,24,32H,7-8,10-11,14-15H2,(H,33,37);4-8,16-19H,9-14H2,1-3H3,(H,25,31);4-8,16-19,26H,9-14H2,1-3H3,(H,24,29);1-5,13-16H,6-11,19H2;1-4,13H,(H,14,15);2*3-4H2,1-2H3/t19-,20-,22+,24+;2*16-,17-,18+,19+;13-,14-,15+,16+;;;/m1111.../s1.

What are the key properties of benzyl (3S,6S,9R,10aR)-6-amino-9-azido-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane?

benzyl (3S,6S,9R,10aR)-6-amino-9-azido-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane has a molecular weight of 2281.37 g/mol, XLogP of 19.38, 30 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,6S,9R,10aR)-6-amino-9-azido-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;benzyl (3S,6S,9R,10aR)-9-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane is sourced from PubChem (CID 164980700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).