tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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

C46H86N6O15Si — CID 148715094

About tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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 148715094) has the molecular formula C46H86N6O15Si and a molecular weight of 991.31 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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: 148715094
• Molecular Formula: C46H86N6O15Si
• Molecular Weight: 991.31 g/mol
• Exact Mass: 990.59
• IUPAC Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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)[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C(C3OC(CN)=CC[C@H]3NCCO[Si](C)(C)C(C)(C)C)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C46H86N6O15Si/c1-42(2,3)65-39(57)49-20-19-30(53)37(56)50-29-23-28(51-40(58)66-43(4,5)6)31(34-27(18-17-26(24-47)63-34)48-21-22-62-68(15,16)45(10,11)12)32(54)35(29)64-38-33(55)36(46(13,60)25-61-38)52(14)41(59)67-44(7,8)9/h17,27-36,38,48,53-55,60H,18-25,47H2,1-16H3,(H,49,57)(H,50,56)(H,51,58)/t27-,28+,29-,30+,31?,32+,33-,34?,35+,36-,38-,46+/m1/s1
• InChIKey: NXYPQPKDUCXUTC-JTFDRQOCSA-N
• XLogP: 2.72
• TPSA: 291.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.31
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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 148715094) is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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)[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C(C3OC(CN)=CC[C@H]3NCCO[Si](C)(C)C(C)(C)C)[C@@H]2O)OC[C@]1(C)O.

What is the InChIKey of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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 NXYPQPKDUCXUTC-JTFDRQOCSA-N. The full InChI is InChI=1S/C46H86N6O15Si/c1-42(2,3)65-39(57)49-20-19-30(53)37(56)50-29-23-28(51-40(58)66-43(4,5)6)31(34-27(18-17-26(24-47)63-34)48-21-22-62-68(15,16)45(10,11)12)32(54)35(29)64-38-33(55)36(46(13,60)25-61-38)52(14)41(59)67-44(7,8)9/h17,27-36,38,48,53-55,60H,18-25,47H2,1-16H3,(H,49,57)(H,50,56)(H,51,58)/t27-,28+,29-,30+,31?,32+,33-,34?,35+,36-,38-,46+/m1/s1.

What are the key properties of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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 991.31 g/mol, XLogP of 2.72, 16 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[(2R,3R)-6-(aminomethyl)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxy-6-[[(2S)-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 148715094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).