2-[2-(2-methoxyethoxy)ethoxy]ethyl 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

C42H57N3O10 — CID 70059248

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 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

2-[2-(2-methoxyethoxy)ethoxy]ethyl 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 70059248) has the molecular formula C42H57N3O10 and a molecular weight of 763.93 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 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: 2-[2-(2-methoxyethoxy)ethoxy]ethyl 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: 70059248
• Molecular Formula: C42H57N3O10
• Molecular Weight: 763.93 g/mol
• Exact Mass: 763.40
• IUPAC Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl 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: COCCOCCOCCOC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O
• InChI: InChI=1S/C42H57N3O10/c1-50-21-22-52-23-24-53-25-26-55-42(49)43-37(28-31-7-3-2-4-8-31)38(46)30-34(41(48)44-40-36-10-6-5-9-33(36)29-39(40)47)27-32-11-13-35(14-12-32)54-20-17-45-15-18-51-19-16-45/h2-14,34,37-40,46-47H,15-30H2,1H3,(H,43,49)(H,44,48)/t34?,37?,38?,39-,40-/m0/s1
• InChIKey: OJLSQDOLSRGRGM-QUUNLPLKSA-N
• XLogP: 3.10
• TPSA: 157.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.93
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 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 2-[2-(2-methoxyethoxy)ethoxy]ethyl 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 70059248) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 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 2-[2-(2-methoxyethoxy)ethoxy]ethyl 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 2-[2-(2-methoxyethoxy)ethoxy]ethyl 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 COCCOCCOCCOC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O.

What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 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 OJLSQDOLSRGRGM-QUUNLPLKSA-N. The full InChI is InChI=1S/C42H57N3O10/c1-50-21-22-52-23-24-53-25-26-55-42(49)43-37(28-31-7-3-2-4-8-31)38(46)30-34(41(48)44-40-36-10-6-5-9-33(36)29-39(40)47)27-32-11-13-35(14-12-32)54-20-17-45-15-18-51-19-16-45/h2-14,34,37-40,46-47H,15-30H2,1H3,(H,43,49)(H,44,48)/t34?,37?,38?,39-,40-/m0/s1.

What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 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?

2-[2-(2-methoxyethoxy)ethoxy]ethyl 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 763.93 g/mol, XLogP of 3.10, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 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 70059248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).