2,6-diacetamido-N-[2-[2-[4-[amino(phenyl)methyl]phenoxy]ethoxy]ethyl]hexanamide

C27H38N4O5 — CID 154993764

IUPAC2,6-diacetamido-N-[2-[2-[4-[amino(phenyl)methyl]phenoxy]ethoxy]ethyl]hexanamide
SMILESCC(=O)NCCCCC(NC(C)=O)C(=O)NCCOCCOc1ccc(C(N)c2ccccc2)cc1
InChIInChI=1S/C27H38N4O5/c1-20(32)29-15-7-6-10-25(31-21(2)33)27(34)30-16-17-35-18-19-36-24-13-11-23(12-14-24)26(28)22-8-4-3-5-9-22/h3-5,8-9,11-14,25-26H,6-7,10,15-19,28H2,1-2H3,(H,29,32)(H,30,34)(H,31,33)
InChIKeyGNCDZGANCRSEMW-UHFFFAOYSA-N
MW498.62 g/mol
LogP2.06
Rot. Bonds16

About 2,6-diacetamido-N-[2-[2-[4-[amino(phenyl)methyl]phenoxy]ethoxy]ethyl]hexanamide

2,6-diacetamido-N-[2-[2-[4-[amino(phenyl)methyl]phenoxy]ethoxy]ethyl]hexanamide (PubChem CID 154993764) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is 2,6-diacetamido-N-[2-[2-[4-[amino(phenyl)methyl]phenoxy]ethoxy]ethyl]hexanamide.

Molecular Properties

Compound Name2,6-diacetamido-N-[2-[2-[4-[amino(phenyl)methyl]phenoxy]ethoxy]ethyl]hexanamide
PubChem CID154993764
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Name2,6-diacetamido-N-[2-[2-[4-[amino(phenyl)methyl]phenoxy]ethoxy]ethyl]hexanamide
SMILESCC(=O)NCCCCC(NC(C)=O)C(=O)NCCOCCOc1ccc(C(N)c2ccccc2)cc1
InChIInChI=1S/C27H38N4O5/c1-20(32)29-15-7-6-10-25(31-21(2)33)27(34)30-16-17-35-18-19-36-24-13-11-23(12-14-24)26(28)22-8-4-3-5-9-22/h3-5,8-9,11-14,25-26H,6-7,10,15-19,28H2,1-2H3,(H,29,32)(H,30,34)(H,31,33)
InChIKeyGNCDZGANCRSEMW-UHFFFAOYSA-N
XLogP2.06
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]ethyl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
CID 166705078
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate
CID 118235310
(2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide
CID 154153864
N-[2-[2-[4-[amino-[4-[2-[2-[[3,5-bis[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]benzoyl]amino]ethoxy]ethoxy]phenyl]methyl]phenoxy]ethoxy]ethyl]-3,5-bis[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]benzamide
CID 166791423
(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid
CID 5462243
benzyl N-[(2S)-1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 166915980
(2R)-2-amino-N-[3-(2-methoxyethoxy)propyl]-2-phenylacetamide
CID 61275798
[[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate
CID 129029234
4-[2-[[(2R)-2-amino-2-phenylacetyl]amino]ethoxy]benzamide
CID 141080234
N-[3-[3-(1-aminoethyl)phenoxy]propyl]acetamide
CID 20567171
2,6-diacetamidohexanoate
CID 78438708
(2S)-2-acetamido-6-(2-methylpent-2-enoylamino)-N-(2-phenylethyl)hexanamide
CID 175051907

Frequently Asked Questions

What is the IUPAC name of 2,6-diacetamido-N-[2-[2-[4-[amino(phenyl)methyl]phenoxy]ethoxy]ethyl]hexanamide?
The IUPAC name of 2,6-diacetamido-N-[2-[2-[4-[amino(phenyl)methyl]phenoxy]ethoxy]ethyl]hexanamide (CID 154993764) is 2,6-diacetamido-N-[2-[2-[4-[amino(phenyl)methyl]phenoxy]ethoxy]ethyl]hexanamide.
What is the SMILES notation for 2,6-diacetamido-N-[2-[2-[4-[amino(phenyl)methyl]phenoxy]ethoxy]ethyl]hexanamide?
The canonical SMILES for 2,6-diacetamido-N-[2-[2-[4-[amino(phenyl)methyl]phenoxy]ethoxy]ethyl]hexanamide is CC(=O)NCCCCC(NC(C)=O)C(=O)NCCOCCOc1ccc(C(N)c2ccccc2)cc1.
What is the InChIKey of 2,6-diacetamido-N-[2-[2-[4-[amino(phenyl)methyl]phenoxy]ethoxy]ethyl]hexanamide?
The InChIKey is GNCDZGANCRSEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-20(32)29-15-7-6-10-25(31-21(2)33)27(34)30-16-17-35-18-19-36-24-13-11-23(12-14-24)26(28)22-8-4-3-5-9-22/h3-5,8-9,11-14,25-26H,6-7,10,15-19,28H2,1-2H3,(H,29,32)(H,30,34)(H,31,33).
What are the key properties of 2,6-diacetamido-N-[2-[2-[4-[amino(phenyl)methyl]phenoxy]ethoxy]ethyl]hexanamide?
2,6-diacetamido-N-[2-[2-[4-[amino(phenyl)methyl]phenoxy]ethoxy]ethyl]hexanamide has a molecular weight of 498.62 g/mol, XLogP of 2.06, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diacetamido-N-[2-[2-[4-[amino(phenyl)methyl]phenoxy]ethoxy]ethyl]hexanamide is sourced from PubChem (CID 154993764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).