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

C44H76N6O16 — CID 88865979

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

tert-butyl 3-[2-[[(1R,2S,3S,5S)-4-[(2R,3R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-1-carboxylate (PubChem CID 88865979) has the molecular formula C44H76N6O16 and a molecular weight of 945.12 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(1R,2S,3S,5S)-4-[(2R,3R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[(1R,2S,3S,5S)-4-[(2R,3R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-1-carboxylate
• PubChem CID: 88865979
• Molecular Formula: C44H76N6O16
• Molecular Weight: 945.12 g/mol
• Exact Mass: 944.53
• IUPAC Name: tert-butyl 3-[2-[[(1R,2S,3S,5S)-4-[(2R,3R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]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](NC(=O)C(O)C3CN(C(=O)OC(C)(C)C)C3)C[C@H](NC(=O)OC(C)(C)C)C(C3OC(CN)=CC[C@H]3NC(=O)OC(C)(C)C)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C44H76N6O16/c1-40(2,3)63-36(55)47-24-16-15-23(18-45)61-31(24)27-25(48-37(56)64-41(4,5)6)17-26(46-34(54)28(51)22-19-50(20-22)39(58)66-43(10,11)12)32(29(27)52)62-35-30(53)33(44(13,59)21-60-35)49(14)38(57)65-42(7,8)9/h15,22,24-33,35,51-53,59H,16-21,45H2,1-14H3,(H,46,54)(H,47,55)(H,48,56)/t24-,25+,26-,27?,28?,29+,30-,31?,32+,33-,35-,44+/m1/s1
• InChIKey: AZSLKWQJEOLTIS-CKFIRHLNSA-N
• XLogP: 1.59
• TPSA: 299.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.12
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of tert-butyl 3-[2-[[(1R,2S,3S,5S)-4-[(2R,3R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-1-carboxylate (CID 88865979) is tert-butyl 3-[2-[[(1R,2S,3S,5S)-4-[(2R,3R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[2-[[(1R,2S,3S,5S)-4-[(2R,3R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]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](NC(=O)C(O)C3CN(C(=O)OC(C)(C)C)C3)C[C@H](NC(=O)OC(C)(C)C)C(C3OC(CN)=CC[C@H]3NC(=O)OC(C)(C)C)[C@@H]2O)OC[C@]1(C)O.

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

The InChIKey is AZSLKWQJEOLTIS-CKFIRHLNSA-N. The full InChI is InChI=1S/C44H76N6O16/c1-40(2,3)63-36(55)47-24-16-15-23(18-45)61-31(24)27-25(48-37(56)64-41(4,5)6)17-26(46-34(54)28(51)22-19-50(20-22)39(58)66-43(10,11)12)32(29(27)52)62-35-30(53)33(44(13,59)21-60-35)49(14)38(57)65-42(7,8)9/h15,22,24-33,35,51-53,59H,16-21,45H2,1-14H3,(H,46,54)(H,47,55)(H,48,56)/t24-,25+,26-,27?,28?,29+,30-,31?,32+,33-,35-,44+/m1/s1.

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

tert-butyl 3-[2-[[(1R,2S,3S,5S)-4-[(2R,3R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-1-carboxylate has a molecular weight of 945.12 g/mol, XLogP of 1.59, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[(1R,2S,3S,5S)-4-[(2R,3R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1-hydroxy-2-oxoethyl]azetidine-1-carboxylate is sourced from PubChem (CID 88865979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).