[1-(2-methoxyethoxy)-2-methylpropan-2-yl] N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate

C42H57N3O9 — CID 70058829

About [1-(2-methoxyethoxy)-2-methylpropan-2-yl] N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate

[1-(2-methoxyethoxy)-2-methylpropan-2-yl] N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 70058829) has the molecular formula C42H57N3O9 and a molecular weight of 747.93 g/mol. Its IUPAC name is [1-(2-methoxyethoxy)-2-methylpropan-2-yl] N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: [1-(2-methoxyethoxy)-2-methylpropan-2-yl] N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 70058829
• Molecular Formula: C42H57N3O9
• Molecular Weight: 747.93 g/mol
• Exact Mass: 747.41
• IUPAC Name: [1-(2-methoxyethoxy)-2-methylpropan-2-yl] N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: COCCOCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O
• InChI: InChI=1S/C42H57N3O9/c1-42(2,29-52-24-23-50-3)54-41(49)43-36(26-30-9-5-4-6-10-30)37(46)28-33(40(48)44-39-35-12-8-7-11-32(35)27-38(39)47)25-31-13-15-34(16-14-31)53-22-19-45-17-20-51-21-18-45/h4-16,33,36-39,46-47H,17-29H2,1-3H3,(H,43,49)(H,44,48)/t33?,36?,37?,38-,39-/m0/s1
• InChIKey: WNPZZTUDPUVODN-YUZZEXBUSA-N
• XLogP: 3.86
• TPSA: 148.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.93
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethoxy)-2-methylpropan-2-yl] N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?

The IUPAC name of [1-(2-methoxyethoxy)-2-methylpropan-2-yl] N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 70058829) is [1-(2-methoxyethoxy)-2-methylpropan-2-yl] N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for [1-(2-methoxyethoxy)-2-methylpropan-2-yl] N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for [1-(2-methoxyethoxy)-2-methylpropan-2-yl] N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is COCCOCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O.

What is the InChIKey of [1-(2-methoxyethoxy)-2-methylpropan-2-yl] N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is WNPZZTUDPUVODN-YUZZEXBUSA-N. The full InChI is InChI=1S/C42H57N3O9/c1-42(2,29-52-24-23-50-3)54-41(49)43-36(26-30-9-5-4-6-10-30)37(46)28-33(40(48)44-39-35-12-8-7-11-32(35)27-38(39)47)25-31-13-15-34(16-14-31)53-22-19-45-17-20-51-21-18-45/h4-16,33,36-39,46-47H,17-29H2,1-3H3,(H,43,49)(H,44,48)/t33?,36?,37?,38-,39-/m0/s1.

What are the key properties of [1-(2-methoxyethoxy)-2-methylpropan-2-yl] N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?

[1-(2-methoxyethoxy)-2-methylpropan-2-yl] N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 747.93 g/mol, XLogP of 3.86, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-methoxyethoxy)-2-methylpropan-2-yl] N-[3-hydroxy-6-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 70058829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).