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

C27H48N3O5+ — CID 24917006

IUPAC[(2R,4S,5S,7S)-1-(butylamino)-4-hydroxy-7-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-2,8-dimethyl-1-oxononan-5-yl]azanium
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C
InChIInChI=1S/C27H47N3O5/c1-6-7-13-29-26(32)20(4)16-24(31)23(28)17-21(19(2)3)18-30-27(33)22-11-8-9-12-25(22)35-15-10-14-34-5/h8-9,11-12,19-21,23-24,31H,6-7,10,13-18,28H2,1-5H3,(H,29,32)(H,30,33)/p+1/t20-,21-,23+,24+/m1/s1
InChIKeyJYPXLSXKONMTFW-HTDNTCHWSA-O
MW494.70 g/mol
LogP2.41
Rot. Bonds18

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

[(2R,4S,5S,7S)-1-(butylamino)-4-hydroxy-7-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-2,8-dimethyl-1-oxononan-5-yl]azanium (PubChem CID 24917006) has the molecular formula C27H48N3O5+ and a molecular weight of 494.70 g/mol. Its IUPAC name is [(2R,4S,5S,7S)-1-(butylamino)-4-hydroxy-7-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-2,8-dimethyl-1-oxononan-5-yl]azanium.

Molecular Properties

Compound Name[(2R,4S,5S,7S)-1-(butylamino)-4-hydroxy-7-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-2,8-dimethyl-1-oxononan-5-yl]azanium
PubChem CID24917006
Molecular FormulaC27H48N3O5+
Molecular Weight494.70 g/mol
Exact Mass494.36
IUPAC Name[(2R,4S,5S,7S)-1-(butylamino)-4-hydroxy-7-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-2,8-dimethyl-1-oxononan-5-yl]azanium
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C
InChIInChI=1S/C27H47N3O5/c1-6-7-13-29-26(32)20(4)16-24(31)23(28)17-21(19(2)3)18-30-27(33)22-11-8-9-12-25(22)35-15-10-14-34-5/h8-9,11-12,19-21,23-24,31H,6-7,10,13-18,28H2,1-5H3,(H,29,32)(H,30,33)/p+1/t20-,21-,23+,24+/m1/s1
InChIKeyJYPXLSXKONMTFW-HTDNTCHWSA-O
XLogP2.41
TPSA124.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.70
LogP ≤ 52.41
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,7S)-1-(butylamino)-4-hydroxy-7-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-2,8-dimethyl-1-oxononan-5-yl]azanium?
The IUPAC name of [(2R,4S,5S,7S)-1-(butylamino)-4-hydroxy-7-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-2,8-dimethyl-1-oxononan-5-yl]azanium (CID 24917006) is [(2R,4S,5S,7S)-1-(butylamino)-4-hydroxy-7-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-2,8-dimethyl-1-oxononan-5-yl]azanium.
What is the SMILES notation for [(2R,4S,5S,7S)-1-(butylamino)-4-hydroxy-7-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-2,8-dimethyl-1-oxononan-5-yl]azanium?
The canonical SMILES for [(2R,4S,5S,7S)-1-(butylamino)-4-hydroxy-7-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-2,8-dimethyl-1-oxononan-5-yl]azanium is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C.
What is the InChIKey of [(2R,4S,5S,7S)-1-(butylamino)-4-hydroxy-7-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-2,8-dimethyl-1-oxononan-5-yl]azanium?
The InChIKey is JYPXLSXKONMTFW-HTDNTCHWSA-O. The full InChI is InChI=1S/C27H47N3O5/c1-6-7-13-29-26(32)20(4)16-24(31)23(28)17-21(19(2)3)18-30-27(33)22-11-8-9-12-25(22)35-15-10-14-34-5/h8-9,11-12,19-21,23-24,31H,6-7,10,13-18,28H2,1-5H3,(H,29,32)(H,30,33)/p+1/t20-,21-,23+,24+/m1/s1.
What are the key properties of [(2R,4S,5S,7S)-1-(butylamino)-4-hydroxy-7-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-2,8-dimethyl-1-oxononan-5-yl]azanium?
[(2R,4S,5S,7S)-1-(butylamino)-4-hydroxy-7-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-2,8-dimethyl-1-oxononan-5-yl]azanium has a molecular weight of 494.70 g/mol, XLogP of 2.41, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S,7S)-1-(butylamino)-4-hydroxy-7-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-2,8-dimethyl-1-oxononan-5-yl]azanium is sourced from PubChem (CID 24917006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).