2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-(methylamino)hexanamide

C22H35N7O6 — CID 59289456

IUPAC2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-(methylamino)hexanamide
SMILESCNCCCCC(NC(=O)COCC(=O)NCCOCCN=[N+]=[N-])C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C22H35N7O6/c1-24-9-3-2-4-19(22(33)27-18-7-5-17(14-30)6-8-18)28-21(32)16-35-15-20(31)25-10-12-34-13-11-26-29-23/h5-8,19,24,30H,2-4,9-16H2,1H3,(H,25,31)(H,27,33)(H,28,32)
InChIKeyOZTMVWBHUHGAJM-UHFFFAOYSA-N
MW493.57 g/mol
LogP0.45
Rot. Bonds19

About 2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-(methylamino)hexanamide

2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-(methylamino)hexanamide (PubChem CID 59289456) has the molecular formula C22H35N7O6 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-(methylamino)hexanamide.

Molecular Properties

Compound Name2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-(methylamino)hexanamide
PubChem CID59289456
Molecular FormulaC22H35N7O6
Molecular Weight493.57 g/mol
Exact Mass493.26
IUPAC Name2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-(methylamino)hexanamide
SMILESCNCCCCC(NC(=O)COCC(=O)NCCOCCN=[N+]=[N-])C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C22H35N7O6/c1-24-9-3-2-4-19(22(33)27-18-7-5-17(14-30)6-8-18)28-21(32)16-35-15-20(31)25-10-12-34-13-11-26-29-23/h5-8,19,24,30H,2-4,9-16H2,1H3,(H,25,31)(H,27,33)(H,28,32)
InChIKeyOZTMVWBHUHGAJM-UHFFFAOYSA-N
XLogP0.45
TPSA186.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-(methylamino)hexanamide?
The IUPAC name of 2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-(methylamino)hexanamide (CID 59289456) is 2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-(methylamino)hexanamide.
What is the SMILES notation for 2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-(methylamino)hexanamide?
The canonical SMILES for 2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-(methylamino)hexanamide is CNCCCCC(NC(=O)COCC(=O)NCCOCCN=[N+]=[N-])C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of 2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-(methylamino)hexanamide?
The InChIKey is OZTMVWBHUHGAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O6/c1-24-9-3-2-4-19(22(33)27-18-7-5-17(14-30)6-8-18)28-21(32)16-35-15-20(31)25-10-12-34-13-11-26-29-23/h5-8,19,24,30H,2-4,9-16H2,1H3,(H,25,31)(H,27,33)(H,28,32).
What are the key properties of 2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-(methylamino)hexanamide?
2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-(methylamino)hexanamide has a molecular weight of 493.57 g/mol, XLogP of 0.45, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-(methylamino)hexanamide is sourced from PubChem (CID 59289456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).