(NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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

C44H60B4N10O19 — CID 58861041

IUPAC(NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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
SMILESCB(O)/N=C(/NB(C)O)N[C@H]1C=C(C)O[C@@H]([C@H](OC(=O)Nc2ccc(Oc3ccc(NC(=O)O[C@@H]([C@@H]4OC(C)=C[C@H](N/C(=N\B(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
InChIInChI=1S/C44H60B4N10O19/c1-21-17-29(53-39(55-45(5)65)56-46(6)66)33(49-23(3)59)37(71-21)35(31-19-69-43(63)74-31)76-41(61)51-25-9-13-27(14-10-25)73-28-15-11-26(12-16-28)52-42(62)77-36(32-20-70-44(64)75-32)38-34(50-24(4)60)30(18-22(2)72-38)54-40(57-47(7)67)58-48(8)68/h9-18,29-38,65-68H,19-20H2,1-8H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H2,53,55,56)(H2,54,57,58)/t29-,30-,31+,32+,33+,34+,35+,36+,37+,38+/m0/s1
InChIKeyWMQIBWXXMVMNJQ-ZVKQGCCQSA-N
MW1076.26 g/mol
LogP0.25
Rot. Bonds18

About (NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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

(NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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 58861041) has the molecular formula C44H60B4N10O19 and a molecular weight of 1076.26 g/mol. Its IUPAC name is (NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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(NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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 CID58861041
Molecular FormulaC44H60B4N10O19
Molecular Weight1076.26 g/mol
Exact Mass1076.44
IUPAC Name(NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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
SMILESCB(O)/N=C(/NB(C)O)N[C@H]1C=C(C)O[C@@H]([C@H](OC(=O)Nc2ccc(Oc3ccc(NC(=O)O[C@@H]([C@@H]4OC(C)=C[C@H](N/C(=N\B(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
InChIInChI=1S/C44H60B4N10O19/c1-21-17-29(53-39(55-45(5)65)56-46(6)66)33(49-23(3)59)37(71-21)35(31-19-69-43(63)74-31)76-41(61)51-25-9-13-27(14-10-25)73-28-15-11-26(12-16-28)52-42(62)77-36(32-20-70-44(64)75-32)38-34(50-24(4)60)30(18-22(2)72-38)54-40(57-47(7)67)58-48(8)68/h9-18,29-38,65-68H,19-20H2,1-8H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H2,53,55,56)(H2,54,57,58)/t29-,30-,31+,32+,33+,34+,35+,36+,37+,38+/m0/s1
InChIKeyWMQIBWXXMVMNJQ-ZVKQGCCQSA-N
XLogP0.25
TPSA387.37 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.26
LogP ≤ 50.25
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

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'}

Analyze (NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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 (NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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 58861041) is (NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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 (NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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 (NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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(Oc3ccc(NC(=O)O[C@@H]([C@@H]4OC(C)=C[C@H](N/C(=N\B(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 (NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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 WMQIBWXXMVMNJQ-ZVKQGCCQSA-N. The full InChI is InChI=1S/C44H60B4N10O19/c1-21-17-29(53-39(55-45(5)65)56-46(6)66)33(49-23(3)59)37(71-21)35(31-19-69-43(63)74-31)76-41(61)51-25-9-13-27(14-10-25)73-28-15-11-26(12-16-28)52-42(62)77-36(32-20-70-44(64)75-32)38-34(50-24(4)60)30(18-22(2)72-38)54-40(57-47(7)67)58-48(8)68/h9-18,29-38,65-68H,19-20H2,1-8H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H2,53,55,56)(H2,54,57,58)/t29-,30-,31+,32+,33+,34+,35+,36+,37+,38+/m0/s1.
What are the key properties of (NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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?
(NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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 1076.26 g/mol, XLogP of 0.25, 18 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[[(2R,3R,4S)-3-acetamido-2-[(S)-[4-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-[[(Z)-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]phenoxy]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 58861041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).