pentyl 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

C40H53N3O7 — CID 70058368

About pentyl 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

pentyl 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 70058368) has the molecular formula C40H53N3O7 and a molecular weight of 687.88 g/mol. Its IUPAC name is pentyl 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: pentyl 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: 70058368
• Molecular Formula: C40H53N3O7
• Molecular Weight: 687.88 g/mol
• Exact Mass: 687.39
• IUPAC Name: pentyl 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: CCCCCOC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O
• InChI: InChI=1S/C40H53N3O7/c1-2-3-9-21-50-40(47)41-35(26-29-10-5-4-6-11-29)36(44)28-32(39(46)42-38-34-13-8-7-12-31(34)27-37(38)45)25-30-14-16-33(17-15-30)49-24-20-43-18-22-48-23-19-43/h4-8,10-17,32,35-38,44-45H,2-3,9,18-28H2,1H3,(H,41,47)(H,42,46)/t32?,35?,36?,37-,38-/m0/s1
• InChIKey: BQLYQIGHKOFQAR-FTWNMPGYSA-N
• XLogP: 4.61
• TPSA: 129.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.88
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentyl 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 pentyl 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 70058368) is pentyl 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 pentyl 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 pentyl 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 CCCCCOC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O.

What is the InChIKey of pentyl 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 BQLYQIGHKOFQAR-FTWNMPGYSA-N. The full InChI is InChI=1S/C40H53N3O7/c1-2-3-9-21-50-40(47)41-35(26-29-10-5-4-6-11-29)36(44)28-32(39(46)42-38-34-13-8-7-12-31(34)27-37(38)45)25-30-14-16-33(17-15-30)49-24-20-43-18-22-48-23-19-43/h4-8,10-17,32,35-38,44-45H,2-3,9,18-28H2,1H3,(H,41,47)(H,42,46)/t32?,35?,36?,37-,38-/m0/s1.

What are the key properties of pentyl 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?

pentyl 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 687.88 g/mol, XLogP of 4.61, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 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 70058368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).