tert-butyl 3-[[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]amino]azetidine-1-carboxylate

C46H81N7O17 — CID 59284838

About tert-butyl 3-[[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]amino]azetidine-1-carboxylate (PubChem CID 59284838) has the molecular formula C46H81N7O17 and a molecular weight of 1004.19 g/mol. Its IUPAC name is tert-butyl 3-[[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]amino]azetidine-1-carboxylate
• PubChem CID: 59284838
• Molecular Formula: C46H81N7O17
• Molecular Weight: 1004.19 g/mol
• Exact Mass: 1003.57
• IUPAC Name: tert-butyl 3-[[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]amino]azetidine-1-carboxylate
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3NC3CN(C(=O)OC(C)(C)C)C3)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)OC[C@]1(C)O
• InChI: InChI=1S/C46H81N7O17/c1-42(2,3)67-38(58)48-18-17-29(54)35(57)50-27-19-28(51-39(59)68-43(4,5)6)33(65-36-26(16-15-25(20-47)64-36)49-24-21-53(22-24)41(61)70-45(10,11)12)30(55)32(27)66-37-31(56)34(46(13,62)23-63-37)52(14)40(60)69-44(7,8)9/h15,24,26-34,36-37,49,54-56,62H,16-23,47H2,1-14H3,(H,48,58)(H,50,57)(H,51,59)/t26-,27-,28+,29+,30-,31-,32+,33-,34-,36-,37-,46+/m1/s1
• InChIKey: PSLOPWWCMLZPGR-LXLLPYHNSA-N
• XLogP: 1.05
• TPSA: 320.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.19
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]amino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]amino]azetidine-1-carboxylate (CID 59284838) is tert-butyl 3-[[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]amino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]amino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]amino]azetidine-1-carboxylate is CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3NC3CN(C(=O)OC(C)(C)C)C3)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)OC[C@]1(C)O.

What is the InChIKey of tert-butyl 3-[[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]amino]azetidine-1-carboxylate?

The InChIKey is PSLOPWWCMLZPGR-LXLLPYHNSA-N. The full InChI is InChI=1S/C46H81N7O17/c1-42(2,3)67-38(58)48-18-17-29(54)35(57)50-27-19-28(51-39(59)68-43(4,5)6)33(65-36-26(16-15-25(20-47)64-36)49-24-21-53(22-24)41(61)70-45(10,11)12)30(55)32(27)66-37-31(56)34(46(13,62)23-63-37)52(14)40(60)69-44(7,8)9/h15,24,26-34,36-37,49,54-56,62H,16-23,47H2,1-14H3,(H,48,58)(H,50,57)(H,51,59)/t26-,27-,28+,29+,30-,31-,32+,33-,34-,36-,37-,46+/m1/s1.

What are the key properties of tert-butyl 3-[[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]amino]azetidine-1-carboxylate?

tert-butyl 3-[[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]amino]azetidine-1-carboxylate has a molecular weight of 1004.19 g/mol, XLogP of 1.05, 14 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-2-hydroxy-4-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 59284838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).