[(2R,4S,5S,7R)-8-(butylamino)-5-hydroxy-1-[[2-(3-methoxypropoxy)benzoyl]amino]-2,7-dimethyl-8-oxooctan-4-yl]azanium

C25H44N3O5+ — CID 44629574

IUPAC[(2R,4S,5S,7R)-8-(butylamino)-5-hydroxy-1-[[2-(3-methoxypropoxy)benzoyl]amino]-2,7-dimethyl-8-oxooctan-4-yl]azanium
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@@H](C)CNC(=O)c1ccccc1OCCCOC
InChIInChI=1S/C25H43N3O5/c1-5-6-12-27-24(30)19(3)16-22(29)21(26)15-18(2)17-28-25(31)20-10-7-8-11-23(20)33-14-9-13-32-4/h7-8,10-11,18-19,21-22,29H,5-6,9,12-17,26H2,1-4H3,(H,27,30)(H,28,31)/p+1/t18-,19-,21+,22+/m1/s1
InChIKeyHCEVFKSMFFEYMG-WKDRNLAYSA-O
MW466.64 g/mol
LogP1.77
Rot. Bonds17

About [(2R,4S,5S,7R)-8-(butylamino)-5-hydroxy-1-[[2-(3-methoxypropoxy)benzoyl]amino]-2,7-dimethyl-8-oxooctan-4-yl]azanium

[(2R,4S,5S,7R)-8-(butylamino)-5-hydroxy-1-[[2-(3-methoxypropoxy)benzoyl]amino]-2,7-dimethyl-8-oxooctan-4-yl]azanium (PubChem CID 44629574) has the molecular formula C25H44N3O5+ and a molecular weight of 466.64 g/mol. Its IUPAC name is [(2R,4S,5S,7R)-8-(butylamino)-5-hydroxy-1-[[2-(3-methoxypropoxy)benzoyl]amino]-2,7-dimethyl-8-oxooctan-4-yl]azanium.

Molecular Properties

Compound Name[(2R,4S,5S,7R)-8-(butylamino)-5-hydroxy-1-[[2-(3-methoxypropoxy)benzoyl]amino]-2,7-dimethyl-8-oxooctan-4-yl]azanium
PubChem CID44629574
Molecular FormulaC25H44N3O5+
Molecular Weight466.64 g/mol
Exact Mass466.33
IUPAC Name[(2R,4S,5S,7R)-8-(butylamino)-5-hydroxy-1-[[2-(3-methoxypropoxy)benzoyl]amino]-2,7-dimethyl-8-oxooctan-4-yl]azanium
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@@H](C)CNC(=O)c1ccccc1OCCCOC
InChIInChI=1S/C25H43N3O5/c1-5-6-12-27-24(30)19(3)16-22(29)21(26)15-18(2)17-28-25(31)20-10-7-8-11-23(20)33-14-9-13-32-4/h7-8,10-11,18-19,21-22,29H,5-6,9,12-17,26H2,1-4H3,(H,27,30)(H,28,31)/p+1/t18-,19-,21+,22+/m1/s1
InChIKeyHCEVFKSMFFEYMG-WKDRNLAYSA-O
XLogP1.77
TPSA124.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S,7R)-8-(butylamino)-5-hydroxy-1-[[2-(3-methoxypropoxy)benzoyl]amino]-2,7-dimethyl-8-oxooctan-4-yl]azanium?
The IUPAC name of [(2R,4S,5S,7R)-8-(butylamino)-5-hydroxy-1-[[2-(3-methoxypropoxy)benzoyl]amino]-2,7-dimethyl-8-oxooctan-4-yl]azanium (CID 44629574) is [(2R,4S,5S,7R)-8-(butylamino)-5-hydroxy-1-[[2-(3-methoxypropoxy)benzoyl]amino]-2,7-dimethyl-8-oxooctan-4-yl]azanium.
What is the SMILES notation for [(2R,4S,5S,7R)-8-(butylamino)-5-hydroxy-1-[[2-(3-methoxypropoxy)benzoyl]amino]-2,7-dimethyl-8-oxooctan-4-yl]azanium?
The canonical SMILES for [(2R,4S,5S,7R)-8-(butylamino)-5-hydroxy-1-[[2-(3-methoxypropoxy)benzoyl]amino]-2,7-dimethyl-8-oxooctan-4-yl]azanium is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@@H](C)CNC(=O)c1ccccc1OCCCOC.
What is the InChIKey of [(2R,4S,5S,7R)-8-(butylamino)-5-hydroxy-1-[[2-(3-methoxypropoxy)benzoyl]amino]-2,7-dimethyl-8-oxooctan-4-yl]azanium?
The InChIKey is HCEVFKSMFFEYMG-WKDRNLAYSA-O. The full InChI is InChI=1S/C25H43N3O5/c1-5-6-12-27-24(30)19(3)16-22(29)21(26)15-18(2)17-28-25(31)20-10-7-8-11-23(20)33-14-9-13-32-4/h7-8,10-11,18-19,21-22,29H,5-6,9,12-17,26H2,1-4H3,(H,27,30)(H,28,31)/p+1/t18-,19-,21+,22+/m1/s1.
What are the key properties of [(2R,4S,5S,7R)-8-(butylamino)-5-hydroxy-1-[[2-(3-methoxypropoxy)benzoyl]amino]-2,7-dimethyl-8-oxooctan-4-yl]azanium?
[(2R,4S,5S,7R)-8-(butylamino)-5-hydroxy-1-[[2-(3-methoxypropoxy)benzoyl]amino]-2,7-dimethyl-8-oxooctan-4-yl]azanium has a molecular weight of 466.64 g/mol, XLogP of 1.77, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S,7R)-8-(butylamino)-5-hydroxy-1-[[2-(3-methoxypropoxy)benzoyl]amino]-2,7-dimethyl-8-oxooctan-4-yl]azanium is sourced from PubChem (CID 44629574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).