tert-butyl 3-hydroxy-3-[[3-hydroxy-2-[3-hydroxy-5,5-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[6-[[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate

C54H95N7O18 — CID 91300920

About tert-butyl 3-hydroxy-3-[[3-hydroxy-2-[3-hydroxy-5,5-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[6-[[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-hydroxy-3-[[3-hydroxy-2-[3-hydroxy-5,5-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[6-[[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 91300920) has the molecular formula C54H95N7O18 and a molecular weight of 1130.38 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[[3-hydroxy-2-[3-hydroxy-5,5-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[6-[[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-hydroxy-3-[[3-hydroxy-2-[3-hydroxy-5,5-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[6-[[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 91300920
• Molecular Formula: C54H95N7O18
• Molecular Weight: 1130.38 g/mol
• Exact Mass: 1129.67
• IUPAC Name: tert-butyl 3-hydroxy-3-[[3-hydroxy-2-[3-hydroxy-5,5-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[6-[[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CN(C(=O)OC(C)(C)C)C1C(O)C(OC2C(NC(=O)C3(O)CCN(C(=O)OC(C)(C)C)C3)CC(NC(=O)OC(C)(C)C)C(C3OC(CNCC(O)CCNC(=O)OC(C)(C)C)=CCC3NC(=O)OC(C)(C)C)C2O)OCC1(C)C
• InChI: InChI=1S/C54H95N7O18/c1-48(2,3)75-43(66)56-23-21-30(62)26-55-27-31-19-20-32(58-44(67)76-49(4,5)6)38(73-31)35-33(59-45(68)77-50(7,8)9)25-34(57-42(65)54(71)22-24-61(28-54)47(70)79-52(13,14)15)39(36(35)63)74-41-37(64)40(53(16,17)29-72-41)60(18)46(69)78-51(10,11)12/h19,30,32-41,55,62-64,71H,20-29H2,1-18H3,(H,56,66)(H,57,65)(H,58,67)(H,59,68)
• InChIKey: LGVDWSLUSHGPPZ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 323.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.38
LogP ≤ 5	3.91
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-hydroxy-3-[[3-hydroxy-2-[3-hydroxy-5,5-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[6-[[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-hydroxy-3-[[3-hydroxy-2-[3-hydroxy-5,5-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[6-[[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate (CID 91300920) is tert-butyl 3-hydroxy-3-[[3-hydroxy-2-[3-hydroxy-5,5-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[6-[[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-hydroxy-3-[[3-hydroxy-2-[3-hydroxy-5,5-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[6-[[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-hydroxy-3-[[3-hydroxy-2-[3-hydroxy-5,5-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[6-[[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate is CN(C(=O)OC(C)(C)C)C1C(O)C(OC2C(NC(=O)C3(O)CCN(C(=O)OC(C)(C)C)C3)CC(NC(=O)OC(C)(C)C)C(C3OC(CNCC(O)CCNC(=O)OC(C)(C)C)=CCC3NC(=O)OC(C)(C)C)C2O)OCC1(C)C.

What is the InChIKey of tert-butyl 3-hydroxy-3-[[3-hydroxy-2-[3-hydroxy-5,5-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[6-[[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is LGVDWSLUSHGPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H95N7O18/c1-48(2,3)75-43(66)56-23-21-30(62)26-55-27-31-19-20-32(58-44(67)76-49(4,5)6)38(73-31)35-33(59-45(68)77-50(7,8)9)25-34(57-42(65)54(71)22-24-61(28-54)47(70)79-52(13,14)15)39(36(35)63)74-41-37(64)40(53(16,17)29-72-41)60(18)46(69)78-51(10,11)12/h19,30,32-41,55,62-64,71H,20-29H2,1-18H3,(H,56,66)(H,57,65)(H,58,67)(H,59,68).

What are the key properties of tert-butyl 3-hydroxy-3-[[3-hydroxy-2-[3-hydroxy-5,5-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[6-[[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl 3-hydroxy-3-[[3-hydroxy-2-[3-hydroxy-5,5-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[6-[[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 1130.38 g/mol, XLogP of 3.91, 15 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-hydroxy-3-[[3-hydroxy-2-[3-hydroxy-5,5-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxan-2-yl]oxy-4-[6-[[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91300920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).