[(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-4-hydroxy-1,6-bis[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1,6-dioxohexan-3-yl]oxymethyl (2S)-2-amino-3-methylbutanoate

C44H49F2N3O10 — CID 23387450

About [(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-4-hydroxy-1,6-bis[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1,6-dioxohexan-3-yl]oxymethyl (2S)-2-amino-3-methylbutanoate

[(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-4-hydroxy-1,6-bis[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1,6-dioxohexan-3-yl]oxymethyl (2S)-2-amino-3-methylbutanoate (PubChem CID 23387450) has the molecular formula C44H49F2N3O10 and a molecular weight of 817.88 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-4-hydroxy-1,6-bis[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1,6-dioxohexan-3-yl]oxymethyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-4-hydroxy-1,6-bis[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1,6-dioxohexan-3-yl]oxymethyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 23387450
• Molecular Formula: C44H49F2N3O10
• Molecular Weight: 817.88 g/mol
• Exact Mass: 817.34
• IUPAC Name: [(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-4-hydroxy-1,6-bis[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1,6-dioxohexan-3-yl]oxymethyl (2S)-2-amino-3-methylbutanoate
• SMILES: CC(C)[C@H](N)C(=O)OCO[C@H]([C@@H](O)[C@@H](OCc1ccccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@@H](OCc1ccccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C44H49F2N3O10/c1-24(2)35(47)44(55)59-23-58-39(41(57-22-28-14-6-10-18-32(28)46)43(54)49-37-30-16-8-4-12-26(30)20-34(37)51)38(52)40(56-21-27-13-5-9-17-31(27)45)42(53)48-36-29-15-7-3-11-25(29)19-33(36)50/h3-18,24,33-41,50-52H,19-23,47H2,1-2H3,(H,48,53)(H,49,54)/t33-,34-,35+,36+,37+,38-,39-,40-,41-/m1/s1
• InChIKey: AJZDRXRIZBUNPE-LZGVSUQWSA-N
• XLogP: 3.21
• TPSA: 198.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.88
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-4-hydroxy-1,6-bis[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1,6-dioxohexan-3-yl]oxymethyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-4-hydroxy-1,6-bis[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1,6-dioxohexan-3-yl]oxymethyl (2S)-2-amino-3-methylbutanoate (CID 23387450) is [(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-4-hydroxy-1,6-bis[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1,6-dioxohexan-3-yl]oxymethyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-4-hydroxy-1,6-bis[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1,6-dioxohexan-3-yl]oxymethyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-4-hydroxy-1,6-bis[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1,6-dioxohexan-3-yl]oxymethyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCO[C@H]([C@@H](O)[C@@H](OCc1ccccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@@H](OCc1ccccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O.

What is the InChIKey of [(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-4-hydroxy-1,6-bis[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1,6-dioxohexan-3-yl]oxymethyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is AJZDRXRIZBUNPE-LZGVSUQWSA-N. The full InChI is InChI=1S/C44H49F2N3O10/c1-24(2)35(47)44(55)59-23-58-39(41(57-22-28-14-6-10-18-32(28)46)43(54)49-37-30-16-8-4-12-26(30)20-34(37)51)38(52)40(56-21-27-13-5-9-17-31(27)45)42(53)48-36-29-15-7-3-11-25(29)19-33(36)50/h3-18,24,33-41,50-52H,19-23,47H2,1-2H3,(H,48,53)(H,49,54)/t33-,34-,35+,36+,37+,38-,39-,40-,41-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-4-hydroxy-1,6-bis[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1,6-dioxohexan-3-yl]oxymethyl (2S)-2-amino-3-methylbutanoate?

[(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-4-hydroxy-1,6-bis[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1,6-dioxohexan-3-yl]oxymethyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 817.88 g/mol, XLogP of 3.21, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-4-hydroxy-1,6-bis[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1,6-dioxohexan-3-yl]oxymethyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 23387450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).