tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[6-[[formyl(methyl)amino]methyl]-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

C45H80N6O20 — CID 14846530

About tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[6-[[formyl(methyl)amino]methyl]-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[6-[[formyl(methyl)amino]methyl]-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (PubChem CID 14846530) has the molecular formula C45H80N6O20 and a molecular weight of 1025.16 g/mol. Its IUPAC name is tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[6-[[formyl(methyl)amino]methyl]-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[6-[[formyl(methyl)amino]methyl]-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
• PubChem CID: 14846530
• Molecular Formula: C45H80N6O20
• Molecular Weight: 1025.16 g/mol
• Exact Mass: 1024.54
• IUPAC Name: tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[6-[[formyl(methyl)amino]methyl]-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
• SMILES: CN(C=O)CC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O
• InChI: InChI=1S/C45H80N6O20/c1-41(2,3)67-36(58)46-18-23-28(54)29(55)26(50-40(62)71-45(13,14)15)34(63-23)65-32-21(47-37(59)68-42(4,5)6)17-22(48-38(60)69-43(7,8)9)33(31(32)57)66-35-30(56)25(49-39(61)70-44(10,11)12)27(53)24(64-35)19-51(16)20-52/h20-35,53-57H,17-19H2,1-16H3,(H,46,58)(H,47,59)(H,48,60)(H,49,61)(H,50,62)
• InChIKey: TUDKZWBTNQLIHT-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 350.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.16
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[6-[[formyl(methyl)amino]methyl]-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[6-[[formyl(methyl)amino]methyl]-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (CID 14846530) is tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[6-[[formyl(methyl)amino]methyl]-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[6-[[formyl(methyl)amino]methyl]-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[6-[[formyl(methyl)amino]methyl]-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is CN(C=O)CC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O.

What is the InChIKey of tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[6-[[formyl(methyl)amino]methyl]-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

The InChIKey is TUDKZWBTNQLIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80N6O20/c1-41(2,3)67-36(58)46-18-23-28(54)29(55)26(50-40(62)71-45(13,14)15)34(63-23)65-32-21(47-37(59)68-42(4,5)6)17-22(48-38(60)69-43(7,8)9)33(31(32)57)66-35-30(56)25(49-39(61)70-44(10,11)12)27(53)24(64-35)19-51(16)20-52/h20-35,53-57H,17-19H2,1-16H3,(H,46,58)(H,47,59)(H,48,60)(H,49,61)(H,50,62).

What are the key properties of tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[6-[[formyl(methyl)amino]methyl]-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[6-[[formyl(methyl)amino]methyl]-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 1025.16 g/mol, XLogP of 0.60, 13 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-4-[6-[[formyl(methyl)amino]methyl]-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 14846530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).