benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C50H65N7O9 — CID 177054734

About benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 177054734) has the molecular formula C50H65N7O9 and a molecular weight of 908.11 g/mol. Its IUPAC name is benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 177054734
• Molecular Formula: C50H65N7O9
• Molecular Weight: 908.11 g/mol
• Exact Mass: 907.48
• IUPAC Name: benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: Cc1nc([C@H](C)NC(=O)c2ccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)cc(N2[C@H](C(=O)NCCOCCOCCOCCNC(=O)OCc3ccccc3)C[C@@H]3CCCC[C@@H]32)n1
• InChI: InChI=1S/C50H65N7O9/c1-34(53-46(58)39-17-15-37(16-18-39)38-19-21-41(22-20-38)56-49(61)66-50(3,4)5)42-32-45(55-35(2)54-42)57-43-14-10-9-13-40(43)31-44(57)47(59)51-23-25-62-27-29-64-30-28-63-26-24-52-48(60)65-33-36-11-7-6-8-12-36/h6-8,11-12,15-22,32,34,40,43-44H,9-10,13-14,23-31,33H2,1-5H3,(H,51,59)(H,52,60)(H,53,58)(H,56,61)/t34-,40-,43-,44-/m0/s1
• InChIKey: RCHNKDUQKBOAJR-UQHSRYDESA-N
• XLogP: 7.52
• TPSA: 191.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.11
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 177054734) is benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is Cc1nc([C@H](C)NC(=O)c2ccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)cc(N2[C@H](C(=O)NCCOCCOCCOCCNC(=O)OCc3ccccc3)C[C@@H]3CCCC[C@@H]32)n1.

What is the InChIKey of benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is RCHNKDUQKBOAJR-UQHSRYDESA-N. The full InChI is InChI=1S/C50H65N7O9/c1-34(53-46(58)39-17-15-37(16-18-39)38-19-21-41(22-20-38)56-49(61)66-50(3,4)5)42-32-45(55-35(2)54-42)57-43-14-10-9-13-40(43)31-44(57)47(59)51-23-25-62-27-29-64-30-28-63-26-24-52-48(60)65-33-36-11-7-6-8-12-36/h6-8,11-12,15-22,32,34,40,43-44H,9-10,13-14,23-31,33H2,1-5H3,(H,51,59)(H,52,60)(H,53,58)(H,56,61)/t34-,40-,43-,44-/m0/s1.

What are the key properties of benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 908.11 g/mol, XLogP of 7.52, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 177054734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).