6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium

C33H48N3O5+ — CID 59582342

IUPAC6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium
SMILESCC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)C(=O)OCCCCCC[N+](C)(C)C
InChIInChI=1S/C33H47N3O5/c1-23(2)21-30(31(37)34-24(3)32(38)40-20-14-8-7-13-19-36(4,5)6)35-33(39)41-22-29-27-17-11-9-15-25(27)26-16-10-12-18-28(26)29/h9-12,15-18,23-24,29-30H,7-8,13-14,19-22H2,1-6H3,(H-,34,35,37,39)/p+1
InChIKeyGELOMCGXSOAOMS-UHFFFAOYSA-O
MW566.76 g/mol
LogP5.25
Rot. Bonds15

About 6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium

6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium (PubChem CID 59582342) has the molecular formula C33H48N3O5+ and a molecular weight of 566.76 g/mol. Its IUPAC name is 6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium.

Molecular Properties

Compound Name6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium
PubChem CID59582342
Molecular FormulaC33H48N3O5+
Molecular Weight566.76 g/mol
Exact Mass566.36
IUPAC Name6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium
SMILESCC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)C(=O)OCCCCCC[N+](C)(C)C
InChIInChI=1S/C33H47N3O5/c1-23(2)21-30(31(37)34-24(3)32(38)40-20-14-8-7-13-19-36(4,5)6)35-33(39)41-22-29-27-17-11-9-15-25(27)26-16-10-12-18-28(26)29/h9-12,15-18,23-24,29-30H,7-8,13-14,19-22H2,1-6H3,(H-,34,35,37,39)/p+1
InChIKeyGELOMCGXSOAOMS-UHFFFAOYSA-O
XLogP5.25
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.76
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoate
CID 175774041
9H-fluoren-9-ylmethyl N-[(2S)-1-[[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxybutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10747777
(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoyl]amino]-4-methylpentanoic acid
CID 102372045
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate
CID 10743747
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
CID 175853114
[4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 101475543

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium?
The IUPAC name of 6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium (CID 59582342) is 6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium.
What is the SMILES notation for 6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium?
The canonical SMILES for 6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium is CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)C(=O)OCCCCCC[N+](C)(C)C.
What is the InChIKey of 6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium?
The InChIKey is GELOMCGXSOAOMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H47N3O5/c1-23(2)21-30(31(37)34-24(3)32(38)40-20-14-8-7-13-19-36(4,5)6)35-33(39)41-22-29-27-17-11-9-15-25(27)26-16-10-12-18-28(26)29/h9-12,15-18,23-24,29-30H,7-8,13-14,19-22H2,1-6H3,(H-,34,35,37,39)/p+1.
What are the key properties of 6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium?
6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium has a molecular weight of 566.76 g/mol, XLogP of 5.25, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]propanoyloxy]hexyl-trimethylazanium is sourced from PubChem (CID 59582342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).