(4S,5S)-6-(dimethylamino)-5-[[8-(dimethylamino)-6-(4-fluoro-3-methylbutyl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen

C28H46FN3O7 — CID 158597929

About (4S,5S)-6-(dimethylamino)-5-[[8-(dimethylamino)-6-(4-fluoro-3-methylbutyl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen

(4S,5S)-6-(dimethylamino)-5-[[8-(dimethylamino)-6-(4-fluoro-3-methylbutyl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen (PubChem CID 158597929) has the molecular formula C28H46FN3O7 and a molecular weight of 555.69 g/mol. Its IUPAC name is (4S,5S)-6-(dimethylamino)-5-[[8-(dimethylamino)-6-(4-fluoro-3-methylbutyl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen.

Molecular Properties

• Compound Name: (4S,5S)-6-(dimethylamino)-5-[[8-(dimethylamino)-6-(4-fluoro-3-methylbutyl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen
• PubChem CID: 158597929
• Molecular Formula: C28H46FN3O7
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.33
• IUPAC Name: (4S,5S)-6-(dimethylamino)-5-[[8-(dimethylamino)-6-(4-fluoro-3-methylbutyl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen
• SMILES: CC(CF)CCc1cc(N(C)C)c2c(c1O)C(=O)CC(C[C@@H](C(CO)N(C)C)[C@](O)(CO)C(=O)CC(N)=O)C2.[H][H]
• InChI: InChI=1S/C28H44FN3O7.H2/c1-16(13-29)6-7-18-11-21(31(2)3)19-8-17(10-23(35)26(19)27(18)38)9-20(22(14-33)32(4)5)28(39,15-34)24(36)12-25(30)37;/h11,16-17,20,22,33-34,38-39H,6-10,12-15H2,1-5H3,(H2,30,37);1H/t16?,17?,20-,22?,28+;/m0./s1
• InChIKey: HVGOVNZFQNABTF-POZOLYPCSA-N
• XLogP: 1.08
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-6-(dimethylamino)-5-[[8-(dimethylamino)-6-(4-fluoro-3-methylbutyl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen?

The IUPAC name of (4S,5S)-6-(dimethylamino)-5-[[8-(dimethylamino)-6-(4-fluoro-3-methylbutyl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen (CID 158597929) is (4S,5S)-6-(dimethylamino)-5-[[8-(dimethylamino)-6-(4-fluoro-3-methylbutyl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen.

What is the SMILES notation for (4S,5S)-6-(dimethylamino)-5-[[8-(dimethylamino)-6-(4-fluoro-3-methylbutyl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen?

The canonical SMILES for (4S,5S)-6-(dimethylamino)-5-[[8-(dimethylamino)-6-(4-fluoro-3-methylbutyl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen is CC(CF)CCc1cc(N(C)C)c2c(c1O)C(=O)CC(C[C@@H](C(CO)N(C)C)[C@](O)(CO)C(=O)CC(N)=O)C2.[H][H].

What is the InChIKey of (4S,5S)-6-(dimethylamino)-5-[[8-(dimethylamino)-6-(4-fluoro-3-methylbutyl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen?

The InChIKey is HVGOVNZFQNABTF-POZOLYPCSA-N. The full InChI is InChI=1S/C28H44FN3O7.H2/c1-16(13-29)6-7-18-11-21(31(2)3)19-8-17(10-23(35)26(19)27(18)38)9-20(22(14-33)32(4)5)28(39,15-34)24(36)12-25(30)37;/h11,16-17,20,22,33-34,38-39H,6-10,12-15H2,1-5H3,(H2,30,37);1H/t16?,17?,20-,22?,28+;/m0./s1.

What are the key properties of (4S,5S)-6-(dimethylamino)-5-[[8-(dimethylamino)-6-(4-fluoro-3-methylbutyl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen?

(4S,5S)-6-(dimethylamino)-5-[[8-(dimethylamino)-6-(4-fluoro-3-methylbutyl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen has a molecular weight of 555.69 g/mol, XLogP of 1.08, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-6-(dimethylamino)-5-[[8-(dimethylamino)-6-(4-fluoro-3-methylbutyl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen is sourced from PubChem (CID 158597929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).