tert-butyl N-[(1S,2R,3S,6R)-3-[(1S,2R,3R,4S,6R)-3-[[(2S)-6-[[[3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-2-hydroxy-6-methylcyclohexyl]-N-methylcarbamate

C49H86N6O14 — CID 155171931

About tert-butyl N-[(1S,2R,3S,6R)-3-[(1S,2R,3R,4S,6R)-3-[[(2S)-6-[[[3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-2-hydroxy-6-methylcyclohexyl]-N-methylcarbamate

tert-butyl N-[(1S,2R,3S,6R)-3-[(1S,2R,3R,4S,6R)-3-[[(2S)-6-[[[3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-2-hydroxy-6-methylcyclohexyl]-N-methylcarbamate (PubChem CID 155171931) has the molecular formula C49H86N6O14 and a molecular weight of 983.25 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3S,6R)-3-[(1S,2R,3R,4S,6R)-3-[[(2S)-6-[[[3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-2-hydroxy-6-methylcyclohexyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R,3S,6R)-3-[(1S,2R,3R,4S,6R)-3-[[(2S)-6-[[[3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-2-hydroxy-6-methylcyclohexyl]-N-methylcarbamate
• PubChem CID: 155171931
• Molecular Formula: C49H86N6O14
• Molecular Weight: 983.25 g/mol
• Exact Mass: 982.62
• IUPAC Name: tert-butyl N-[(1S,2R,3S,6R)-3-[(1S,2R,3R,4S,6R)-3-[[(2S)-6-[[[3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-2-hydroxy-6-methylcyclohexyl]-N-methylcarbamate
• SMILES: C[C@@H]1CC[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCCC(NC(=O)OC(C)(C)C)C4CC4)O3)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)CCNC(=O)OC(C)(C)C)[C@H](O)[C@H]1N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C49H86N6O14/c1-28-18-21-34(38(57)37(28)55(14)45(62)69-49(11,12)13)64-40-32(52-35(56)23-25-51-42(59)66-46(2,3)4)26-33(54-44(61)68-48(8,9)10)41(39(40)58)65-36-17-15-16-30(63-36)27-50-24-22-31(29-19-20-29)53-43(60)67-47(5,6)7/h16,28-29,31-34,36-41,50,57-58H,15,17-27H2,1-14H3,(H,51,59)(H,52,56)(H,53,60)(H,54,61)/t28-,31?,32-,33+,34+,36-,37+,38+,39-,40+,41-/m1/s1
• InChIKey: XENOYJFMXXGKSP-ZIZWQIJMSA-N
• XLogP: 5.51
• TPSA: 253.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	983.25
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3S,6R)-3-[(1S,2R,3R,4S,6R)-3-[[(2S)-6-[[[3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-2-hydroxy-6-methylcyclohexyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(1S,2R,3S,6R)-3-[(1S,2R,3R,4S,6R)-3-[[(2S)-6-[[[3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-2-hydroxy-6-methylcyclohexyl]-N-methylcarbamate (CID 155171931) is tert-butyl N-[(1S,2R,3S,6R)-3-[(1S,2R,3R,4S,6R)-3-[[(2S)-6-[[[3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-2-hydroxy-6-methylcyclohexyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(1S,2R,3S,6R)-3-[(1S,2R,3R,4S,6R)-3-[[(2S)-6-[[[3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-2-hydroxy-6-methylcyclohexyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(1S,2R,3S,6R)-3-[(1S,2R,3R,4S,6R)-3-[[(2S)-6-[[[3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-2-hydroxy-6-methylcyclohexyl]-N-methylcarbamate is C[C@@H]1CC[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCCC(NC(=O)OC(C)(C)C)C4CC4)O3)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)CCNC(=O)OC(C)(C)C)[C@H](O)[C@H]1N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(1S,2R,3S,6R)-3-[(1S,2R,3R,4S,6R)-3-[[(2S)-6-[[[3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-2-hydroxy-6-methylcyclohexyl]-N-methylcarbamate?

The InChIKey is XENOYJFMXXGKSP-ZIZWQIJMSA-N. The full InChI is InChI=1S/C49H86N6O14/c1-28-18-21-34(38(57)37(28)55(14)45(62)69-49(11,12)13)64-40-32(52-35(56)23-25-51-42(59)66-46(2,3)4)26-33(54-44(61)68-48(8,9)10)41(39(40)58)65-36-17-15-16-30(63-36)27-50-24-22-31(29-19-20-29)53-43(60)67-47(5,6)7/h16,28-29,31-34,36-41,50,57-58H,15,17-27H2,1-14H3,(H,51,59)(H,52,56)(H,53,60)(H,54,61)/t28-,31?,32-,33+,34+,36-,37+,38+,39-,40+,41-/m1/s1.

What are the key properties of tert-butyl N-[(1S,2R,3S,6R)-3-[(1S,2R,3R,4S,6R)-3-[[(2S)-6-[[[3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-2-hydroxy-6-methylcyclohexyl]-N-methylcarbamate?

tert-butyl N-[(1S,2R,3S,6R)-3-[(1S,2R,3R,4S,6R)-3-[[(2S)-6-[[[3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-2-hydroxy-6-methylcyclohexyl]-N-methylcarbamate has a molecular weight of 983.25 g/mol, XLogP of 5.51, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R,3S,6R)-3-[(1S,2R,3R,4S,6R)-3-[[(2S)-6-[[[3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-2-hydroxy-6-methylcyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 155171931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).