[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium

C27H40N3O4+ — CID 44629010

IUPAC[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)NC(=O)NCCCCCCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H39N3O4/c1-30(2,3)21-24(20-26(31)32)29-27(33)28-18-10-5-4-6-11-19-34-25-16-14-23(15-17-25)22-12-8-7-9-13-22/h7-9,12-17,24H,4-6,10-11,18-21H2,1-3H3,(H2-,28,29,31,32,33)/p+1/t24-/m1/s1
InChIKeyWCYRXLAEXMNLGG-XMMPIXPASA-O
MW470.63 g/mol
LogP4.53
Rot. Bonds15

About [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium

[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium (PubChem CID 44629010) has the molecular formula C27H40N3O4+ and a molecular weight of 470.63 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium
PubChem CID44629010
Molecular FormulaC27H40N3O4+
Molecular Weight470.63 g/mol
Exact Mass470.30
IUPAC Name[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)NC(=O)NCCCCCCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H39N3O4/c1-30(2,3)21-24(20-26(31)32)29-27(33)28-18-10-5-4-6-11-19-34-25-16-14-23(15-17-25)22-12-8-7-9-13-22/h7-9,12-17,24H,4-6,10-11,18-21H2,1-3H3,(H2-,28,29,31,32,33)/p+1/t24-/m1/s1
InChIKeyWCYRXLAEXMNLGG-XMMPIXPASA-O
XLogP4.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.63
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-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

[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium;ethane
CID 143927416
trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium
CID 75059079
[(2R)-3-carboxy-2-(12-methoxydodecylcarbamoylamino)propyl]-trimethylazanium;formic acid
CID 87390683
[(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium
CID 10924625
[(2S)-3-carboxy-2-(nonylcarbamoylamino)propyl]-trimethylazanium
CID 10980404
[(2S)-3-carboxy-2-(undecylcarbamoylamino)propyl]-trimethylazanium
CID 11187448
3-[3-(3-hexoxyphenoxy)propylcarbamoylamino]-4-(trimethylazaniumyl)butanoate
CID 24810828
1-hydroxy-1-methyl-3-[6-(4-phenylphenoxy)hexyl]urea
CID 15675494
[(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium
CID 25065916
[3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium
CID 68742952
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
9-(4-phenylphenoxy)nonanoic acid
CID 66874790

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium (CID 44629010) is [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium is C[N+](C)(C)C[C@@H](CC(=O)O)NC(=O)NCCCCCCCOc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium?
The InChIKey is WCYRXLAEXMNLGG-XMMPIXPASA-O. The full InChI is InChI=1S/C27H39N3O4/c1-30(2,3)21-24(20-26(31)32)29-27(33)28-18-10-5-4-6-11-19-34-25-16-14-23(15-17-25)22-12-8-7-9-13-22/h7-9,12-17,24H,4-6,10-11,18-21H2,1-3H3,(H2-,28,29,31,32,33)/p+1/t24-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium?
[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium has a molecular weight of 470.63 g/mol, XLogP of 4.53, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium is sourced from PubChem (CID 44629010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).