methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[2-[2-[5-[[[1-[2-[[2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethyl]triazol-4-yl]methylamino]methyl]-1,2-dihydrotriazol-3-yl]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-6-carboxylate

C64H95N15O26 — CID 159247294

About methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[2-[2-[5-[[[1-[2-[[2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethyl]triazol-4-yl]methylamino]methyl]-1,2-dihydrotriazol-3-yl]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[2-[2-[5-[[[1-[2-[[2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethyl]triazol-4-yl]methylamino]methyl]-1,2-dihydrotriazol-3-yl]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 159247294) has the molecular formula C64H95N15O26 and a molecular weight of 1490.54 g/mol. Its IUPAC name is methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[2-[2-[5-[[[1-[2-[[2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethyl]triazol-4-yl]methylamino]methyl]-1,2-dihydrotriazol-3-yl]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[2-[2-[5-[[[1-[2-[[2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethyl]triazol-4-yl]methylamino]methyl]-1,2-dihydrotriazol-3-yl]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 159247294
• Molecular Formula: C64H95N15O26
• Molecular Weight: 1490.54 g/mol
• Exact Mass: 1489.66
• IUPAC Name: methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[2-[2-[5-[[[1-[2-[[2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethyl]triazol-4-yl]methylamino]methyl]-1,2-dihydrotriazol-3-yl]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: COC(=O)C1=C[C@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](CC(C)=O)[C@H]([C@H](OCC(=O)NCCN2C=C(CNCc3cn(CCNC(=O)CO[C@@H]([C@@H]4OC(C(=O)OC)=C[C@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H]4CC(C)=O)[C@H]4COC(=O)O4)nn3)NN2)[C@H]2COC(=O)O2)O1
• InChI: InChI=1S/C64H95N15O26/c1-33(80)21-37-39(68-53(70-55(86)102-61(3,4)5)71-56(87)103-62(6,7)8)23-41(51(84)92-15)98-47(37)49(43-29-96-59(90)100-43)94-31-45(82)66-17-19-78-27-35(74-76-78)25-65-26-36-28-79(77-75-36)20-18-67-46(83)32-95-50(44-30-97-60(91)101-44)48-38(22-34(2)81)40(24-42(99-48)52(85)93-16)69-54(72-57(88)104-63(9,10)11)73-58(89)105-64(12,13)14/h23-24,27-28,37-40,43-44,47-50,65,74,76H,17-22,25-26,29-32H2,1-16H3,(H,66,82)(H,67,83)(H2,68,70,71,86,87)(H2,69,72,73,88,89)/t37-,38-,39+,40+,43-,44-,47-,48-,49-,50-/m1/s1
• InChIKey: YASYOYCRIOGHLT-MOCNQARYSA-N
• XLogP: 1.26
• TPSA: 501.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.54
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	9
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[2-[2-[5-[[[1-[2-[[2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethyl]triazol-4-yl]methylamino]methyl]-1,2-dihydrotriazol-3-yl]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[2-[2-[5-[[[1-[2-[[2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethyl]triazol-4-yl]methylamino]methyl]-1,2-dihydrotriazol-3-yl]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 159247294) is methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[2-[2-[5-[[[1-[2-[[2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethyl]triazol-4-yl]methylamino]methyl]-1,2-dihydrotriazol-3-yl]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[2-[2-[5-[[[1-[2-[[2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethyl]triazol-4-yl]methylamino]methyl]-1,2-dihydrotriazol-3-yl]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[2-[2-[5-[[[1-[2-[[2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethyl]triazol-4-yl]methylamino]methyl]-1,2-dihydrotriazol-3-yl]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](CC(C)=O)[C@H]([C@H](OCC(=O)NCCN2C=C(CNCc3cn(CCNC(=O)CO[C@@H]([C@@H]4OC(C(=O)OC)=C[C@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H]4CC(C)=O)[C@H]4COC(=O)O4)nn3)NN2)[C@H]2COC(=O)O2)O1.

What is the InChIKey of methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[2-[2-[5-[[[1-[2-[[2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethyl]triazol-4-yl]methylamino]methyl]-1,2-dihydrotriazol-3-yl]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is YASYOYCRIOGHLT-MOCNQARYSA-N. The full InChI is InChI=1S/C64H95N15O26/c1-33(80)21-37-39(68-53(70-55(86)102-61(3,4)5)71-56(87)103-62(6,7)8)23-41(51(84)92-15)98-47(37)49(43-29-96-59(90)100-43)94-31-45(82)66-17-19-78-27-35(74-76-78)25-65-26-36-28-79(77-75-36)20-18-67-46(83)32-95-50(44-30-97-60(91)101-44)48-38(22-34(2)81)40(24-42(99-48)52(85)93-16)69-54(72-57(88)104-63(9,10)11)73-58(89)105-64(12,13)14/h23-24,27-28,37-40,43-44,47-50,65,74,76H,17-22,25-26,29-32H2,1-16H3,(H,66,82)(H,67,83)(H2,68,70,71,86,87)(H2,69,72,73,88,89)/t37-,38-,39+,40+,43-,44-,47-,48-,49-,50-/m1/s1.

What are the key properties of methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[2-[2-[5-[[[1-[2-[[2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethyl]triazol-4-yl]methylamino]methyl]-1,2-dihydrotriazol-3-yl]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-6-carboxylate?

methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[2-[2-[5-[[[1-[2-[[2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethyl]triazol-4-yl]methylamino]methyl]-1,2-dihydrotriazol-3-yl]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 1490.54 g/mol, XLogP of 1.26, 28 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(S)-[2-[2-[5-[[[1-[2-[[2-[(S)-[(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methoxycarbonyl-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetyl]amino]ethyl]triazol-4-yl]methylamino]methyl]-1,2-dihydrotriazol-3-yl]ethylamino]-2-oxoethoxy]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3-(2-oxopropyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 159247294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).