(9S,12R)-12-amino-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-11-one;(2R)-2-[(6-amino-3-pyridinyl)methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoic acid;tert-butyl (2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl (2R)-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoate

C151H205N15O27 — CID 158028189

About (9S,12R)-12-amino-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-11-one;(2R)-2-[(6-amino-3-pyridinyl)methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoic acid;tert-butyl (2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl (2R)-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoate

(9S,12R)-12-amino-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-11-one;(2R)-2-[(6-amino-3-pyridinyl)methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoic acid;tert-butyl (2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl (2R)-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoate (PubChem CID 158028189) has the molecular formula C151H205N15O27 and a molecular weight of 2662.38 g/mol. Its IUPAC name is (9S,12R)-12-amino-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-11-one;(2R)-2-[(6-amino-3-pyridinyl)methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoic acid;tert-butyl (2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl (2R)-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoate.

Molecular Properties

• Compound Name: (9S,12R)-12-amino-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-11-one;(2R)-2-[(6-amino-3-pyridinyl)methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoic acid;tert-butyl (2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl (2R)-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoate
• PubChem CID: 158028189
• Molecular Formula: C151H205N15O27
• Molecular Weight: 2662.38 g/mol
• Exact Mass: 2660.51
• IUPAC Name: (9S,12R)-12-amino-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-11-one;(2R)-2-[(6-amino-3-pyridinyl)methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoic acid;tert-butyl (2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl (2R)-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoate
• SMILES: CC(C)(C)OC(=O)CN=C(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)Nc1ccc(CC(N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)cn1.CC(C)(C)OC(=O)Nc1ccc(C[C@H](N)C(=O)OC(C)(C)C)cn1.CC(C)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](CC(=O)C[C@@H](Cc2ccc(N)nc2)C(=O)O)C(=O)N1.CC(C)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](CC(=O)C[C@@H](Cc2ccc(NC(=O)OC(C)(C)C)nc2)C(=O)OC(C)(C)C)C(=O)N1.CC(C)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](N)C(=O)N1
• InChI: InChI=1S/C38H55N3O8.C30H35N3O4.C29H39N3O6.C19H21NO2.C18H28N2O3.C17H27N3O4/c1-25(2)32-24-46-17-9-10-18-47-31-14-11-26(12-15-31)19-28(34(43)40-32)21-30(42)22-29(35(44)48-37(3,4)5)20-27-13-16-33(39-23-27)41-36(45)49-38(6,7)8;1-29(2,3)36-27(34)24(19-21-17-18-25(31-20-21)33-28(35)37-30(4,5)6)32-26(22-13-9-7-10-14-22)23-15-11-8-12-16-23;1-19(2)26-18-37-11-3-4-12-38-25-8-5-20(6-9-25)13-22(28(34)32-26)15-24(33)16-23(29(35)36)14-21-7-10-27(30)31-17-21;1-19(2,3)22-17(21)14-20-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16;1-13(2)17-12-22-9-3-4-10-23-15-7-5-14(6-8-15)11-16(19)18(21)20-17;1-16(2,3)23-14(21)12(18)9-11-7-8-13(19-10-11)20-15(22)24-17(4,5)6/h11-16,23,25,28-29,32H,9-10,17-22,24H2,1-8H3,(H,40,43)(H,39,41,45);7-18,20,24H,19H2,1-6H3,(H,31,33,35);5-10,17,19,22-23,26H,3-4,11-16,18H2,1-2H3,(H2,30,31)(H,32,34)(H,35,36);4-13H,14H2,1-3H3;5-8,13,16-17H,3-4,9-12,19H2,1-2H3,(H,20,21);7-8,10,12H,9,18H2,1-6H3,(H,19,20,22)/t28-,29+,32+;;22-,23+,26+;;16-,17-;12-/m0.0.10/s1
• InChIKey: FGVWVARNVSUWQC-NTKQODHSSA-N
• XLogP: 24.52
• TPSA: 588.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 33
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2662.38
LogP ≤ 5	24.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S,12R)-12-amino-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-11-one;(2R)-2-[(6-amino-3-pyridinyl)methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoic acid;tert-butyl (2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl (2R)-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoate?

The IUPAC name of (9S,12R)-12-amino-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-11-one;(2R)-2-[(6-amino-3-pyridinyl)methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoic acid;tert-butyl (2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl (2R)-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoate (CID 158028189) is (9S,12R)-12-amino-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-11-one;(2R)-2-[(6-amino-3-pyridinyl)methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoic acid;tert-butyl (2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl (2R)-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoate.

What is the SMILES notation for (9S,12R)-12-amino-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-11-one;(2R)-2-[(6-amino-3-pyridinyl)methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoic acid;tert-butyl (2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl (2R)-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoate?

The canonical SMILES for (9S,12R)-12-amino-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-11-one;(2R)-2-[(6-amino-3-pyridinyl)methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoic acid;tert-butyl (2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl (2R)-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoate is CC(C)(C)OC(=O)CN=C(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)Nc1ccc(CC(N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)cn1.CC(C)(C)OC(=O)Nc1ccc(C[C@H](N)C(=O)OC(C)(C)C)cn1.CC(C)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](CC(=O)C[C@@H](Cc2ccc(N)nc2)C(=O)O)C(=O)N1.CC(C)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](CC(=O)C[C@@H](Cc2ccc(NC(=O)OC(C)(C)C)nc2)C(=O)OC(C)(C)C)C(=O)N1.CC(C)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](N)C(=O)N1.

What is the InChIKey of (9S,12R)-12-amino-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-11-one;(2R)-2-[(6-amino-3-pyridinyl)methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoic acid;tert-butyl (2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl (2R)-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoate?

The InChIKey is FGVWVARNVSUWQC-NTKQODHSSA-N. The full InChI is InChI=1S/C38H55N3O8.C30H35N3O4.C29H39N3O6.C19H21NO2.C18H28N2O3.C17H27N3O4/c1-25(2)32-24-46-17-9-10-18-47-31-14-11-26(12-15-31)19-28(34(43)40-32)21-30(42)22-29(35(44)48-37(3,4)5)20-27-13-16-33(39-23-27)41-36(45)49-38(6,7)8;1-29(2,3)36-27(34)24(19-21-17-18-25(31-20-21)33-28(35)37-30(4,5)6)32-26(22-13-9-7-10-14-22)23-15-11-8-12-16-23;1-19(2)26-18-37-11-3-4-12-38-25-8-5-20(6-9-25)13-22(28(34)32-26)15-24(33)16-23(29(35)36)14-21-7-10-27(30)31-17-21;1-19(2,3)22-17(21)14-20-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16;1-13(2)17-12-22-9-3-4-10-23-15-7-5-14(6-8-15)11-16(19)18(21)20-17;1-16(2,3)23-14(21)12(18)9-11-7-8-13(19-10-11)20-15(22)24-17(4,5)6/h11-16,23,25,28-29,32H,9-10,17-22,24H2,1-8H3,(H,40,43)(H,39,41,45);7-18,20,24H,19H2,1-6H3,(H,31,33,35);5-10,17,19,22-23,26H,3-4,11-16,18H2,1-2H3,(H2,30,31)(H,32,34)(H,35,36);4-13H,14H2,1-3H3;5-8,13,16-17H,3-4,9-12,19H2,1-2H3,(H,20,21);7-8,10,12H,9,18H2,1-6H3,(H,19,20,22)/t28-,29+,32+;;22-,23+,26+;;16-,17-;12-/m0.0.10/s1.

What are the key properties of (9S,12R)-12-amino-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-11-one;(2R)-2-[(6-amino-3-pyridinyl)methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoic acid;tert-butyl (2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl (2R)-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoate?

(9S,12R)-12-amino-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-11-one;(2R)-2-[(6-amino-3-pyridinyl)methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoic acid;tert-butyl (2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl (2R)-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoate has a molecular weight of 2662.38 g/mol, XLogP of 24.52, 33 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,12R)-12-amino-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-11-one;(2R)-2-[(6-amino-3-pyridinyl)methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoic acid;tert-butyl (2S)-2-amino-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate;tert-butyl (2R)-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-4-oxo-5-[(9S,12S)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]pentanoate is sourced from PubChem (CID 158028189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).