N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]-6-methyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-pyran-4-yl]amino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid

C45H62B4N10O18 — CID 90812115

About N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]-6-methyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-pyran-4-yl]amino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid

N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]-6-methyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-pyran-4-yl]amino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid (PubChem CID 90812115) has the molecular formula C45H62B4N10O18 and a molecular weight of 1074.29 g/mol. Its IUPAC name is N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]-6-methyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-pyran-4-yl]amino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid.

Molecular Properties

• Compound Name: N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]-6-methyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-pyran-4-yl]amino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid
• PubChem CID: 90812115
• Molecular Formula: C45H62B4N10O18
• Molecular Weight: 1074.29 g/mol
• Exact Mass: 1074.46
• IUPAC Name: N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]-6-methyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-pyran-4-yl]amino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid
• SMILES: CB(O)N=C(NB(C)O)N[C@H]1C=C(C)O[C@@H]([C@H](OC(=O)Nc2ccc(Cc3ccc(NC(=O)O[C@@H]([C@@H]4OC(C)=C[C@H](NC(=NB(C)O)NB(C)O)[C@H]4NC(C)=O)[C@H]4COC(=O)O4)cc3)cc2)[C@H]2COC(=O)O2)[C@@H]1NC(C)=O
• InChI: InChI=1S/C45H62B4N10O18/c1-22-17-30(54-40(56-46(5)66)57-47(6)67)34(50-24(3)60)38(72-22)36(32-20-70-44(64)74-32)76-42(62)52-28-13-9-26(10-14-28)19-27-11-15-29(16-12-27)53-43(63)77-37(33-21-71-45(65)75-33)39-35(51-25(4)61)31(18-23(2)73-39)55-41(58-48(7)68)59-49(8)69/h9-18,30-39,66-69H,19-21H2,1-8H3,(H,50,60)(H,51,61)(H,52,62)(H,53,63)(H2,54,56,57)(H2,55,58,59)/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39+/m0/s1
• InChIKey: APRCVACJBVDFQR-NRYQKRSHSA-N
• XLogP: 0.05
• TPSA: 378.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.29
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]-6-methyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-pyran-4-yl]amino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid?

The IUPAC name of N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]-6-methyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-pyran-4-yl]amino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid (CID 90812115) is N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]-6-methyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-pyran-4-yl]amino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid.

What is the SMILES notation for N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]-6-methyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-pyran-4-yl]amino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid?

The canonical SMILES for N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]-6-methyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-pyran-4-yl]amino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid is CB(O)N=C(NB(C)O)N[C@H]1C=C(C)O[C@@H]([C@H](OC(=O)Nc2ccc(Cc3ccc(NC(=O)O[C@@H]([C@@H]4OC(C)=C[C@H](NC(=NB(C)O)NB(C)O)[C@H]4NC(C)=O)[C@H]4COC(=O)O4)cc3)cc2)[C@H]2COC(=O)O2)[C@@H]1NC(C)=O.

What is the InChIKey of N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]-6-methyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-pyran-4-yl]amino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid?

The InChIKey is APRCVACJBVDFQR-NRYQKRSHSA-N. The full InChI is InChI=1S/C45H62B4N10O18/c1-22-17-30(54-40(56-46(5)66)57-47(6)67)34(50-24(3)60)38(72-22)36(32-20-70-44(64)74-32)76-42(62)52-28-13-9-26(10-14-28)19-27-11-15-29(16-12-27)53-43(63)77-37(33-21-71-45(65)75-33)39-35(51-25(4)61)31(18-23(2)73-39)55-41(58-48(7)68)59-49(8)69/h9-18,30-39,66-69H,19-21H2,1-8H3,(H,50,60)(H,51,61)(H,52,62)(H,53,63)(H2,54,56,57)(H2,55,58,59)/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39+/m0/s1.

What are the key properties of N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]-6-methyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-pyran-4-yl]amino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid?

N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]-6-methyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-pyran-4-yl]amino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid has a molecular weight of 1074.29 g/mol, XLogP of 0.05, 18 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]-6-methyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-pyran-4-yl]amino]-[[hydroxy(methyl)boranyl]amino]methylidene]-methylboronamidic acid is sourced from PubChem (CID 90812115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).