tert-butyl N-[2-[3-[[(1S)-8-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-hydroxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

C45H80N6O17 — CID 138569559

About tert-butyl N-[2-[3-[[(1S)-8-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-hydroxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[2-[3-[[(1S)-8-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-hydroxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 138569559) has the molecular formula C45H80N6O17 and a molecular weight of 977.16 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[(1S)-8-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-hydroxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[[(1S)-8-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-hydroxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
• PubChem CID: 138569559
• Molecular Formula: C45H80N6O17
• Molecular Weight: 977.16 g/mol
• Exact Mass: 976.56
• IUPAC Name: tert-butyl N-[2-[3-[[(1S)-8-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-hydroxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)C1C(O)C(OC2C(NC(=O)C(O)CCNC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3O[C@@H]4C(CN)CC4CC3NC(=O)OC(C)(C)C)C2O)OCC1(C)O
• InChI: InChI=1S/C45H80N6O17/c1-41(2,3)65-37(56)47-16-15-27(52)34(55)48-24-19-25(49-38(57)66-42(4,5)6)32(63-35-26(50-39(58)67-43(7,8)9)18-22-17-23(20-46)30(22)62-35)28(53)31(24)64-36-29(54)33(45(13,60)21-61-36)51(14)40(59)68-44(10,11)12/h22-33,35-36,52-54,60H,15-21,46H2,1-14H3,(H,47,56)(H,48,55)(H,49,57)(H,50,58)/t22?,23?,24?,25?,26?,27?,28?,29?,30-,31?,32?,33?,35?,36?,45?/m0/s1
• InChIKey: LYJIOADNUYLYPG-IQRALUIQSA-N
• XLogP: 1.48
• TPSA: 317.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.16
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[(1S)-8-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-hydroxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[3-[[(1S)-8-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-hydroxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 138569559) is tert-butyl N-[2-[3-[[(1S)-8-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-hydroxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[[(1S)-8-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-hydroxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[3-[[(1S)-8-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-hydroxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1C(O)C(OC2C(NC(=O)C(O)CCNC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3O[C@@H]4C(CN)CC4CC3NC(=O)OC(C)(C)C)C2O)OCC1(C)O.

What is the InChIKey of tert-butyl N-[2-[3-[[(1S)-8-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-hydroxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The InChIKey is LYJIOADNUYLYPG-IQRALUIQSA-N. The full InChI is InChI=1S/C45H80N6O17/c1-41(2,3)65-37(56)47-16-15-27(52)34(55)48-24-19-25(49-38(57)66-42(4,5)6)32(63-35-26(50-39(58)67-43(7,8)9)18-22-17-23(20-46)30(22)62-35)28(53)31(24)64-36-29(54)33(45(13,60)21-61-36)51(14)40(59)68-44(10,11)12/h22-33,35-36,52-54,60H,15-21,46H2,1-14H3,(H,47,56)(H,48,55)(H,49,57)(H,50,58)/t22?,23?,24?,25?,26?,27?,28?,29?,30-,31?,32?,33?,35?,36?,45?/m0/s1.

What are the key properties of tert-butyl N-[2-[3-[[(1S)-8-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-hydroxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

tert-butyl N-[2-[3-[[(1S)-8-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-hydroxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate has a molecular weight of 977.16 g/mol, XLogP of 1.48, 13 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[[(1S)-8-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octan-3-yl]oxy]-2-hydroxy-6-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 138569559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).