4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide

C34H65N13O12 — CID 170098519

IUPAC4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide
SMILES[N-]=[N+]=NCCOCCOCCOCCNC(=O)CCC(N)(CCC(=O)NCCOCCOCCOCCN=[N+]=[N-])CCC(=O)NCCOCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C34H65N13O12/c35-34(4-1-31(48)39-7-13-51-19-25-57-28-22-54-16-10-42-45-36,5-2-32(49)40-8-14-52-20-26-58-29-23-55-17-11-43-46-37)6-3-33(50)41-9-15-53-21-27-59-30-24-56-18-12-44-47-38/h1-30,35H2,(H,39,48)(H,40,49)(H,41,50)
InChIKeyUQRQPTUPTWIMJT-UHFFFAOYSA-N
MW847.97 g/mol
LogP1.45
Rot. Bonds45

About 4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide

4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide (PubChem CID 170098519) has the molecular formula C34H65N13O12 and a molecular weight of 847.97 g/mol. Its IUPAC name is 4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide.

Molecular Properties

Compound Name4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide
PubChem CID170098519
Molecular FormulaC34H65N13O12
Molecular Weight847.97 g/mol
Exact Mass847.49
IUPAC Name4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide
SMILES[N-]=[N+]=NCCOCCOCCOCCNC(=O)CCC(N)(CCC(=O)NCCOCCOCCOCCN=[N+]=[N-])CCC(=O)NCCOCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C34H65N13O12/c35-34(4-1-31(48)39-7-13-51-19-25-57-28-22-54-16-10-42-45-36,5-2-32(49)40-8-14-52-20-26-58-29-23-55-17-11-43-46-37)6-3-33(50)41-9-15-53-21-27-59-30-24-56-18-12-44-47-38/h1-30,35H2,(H,39,48)(H,40,49)(H,41,50)
InChIKeyUQRQPTUPTWIMJT-UHFFFAOYSA-N
XLogP1.45
TPSA342.67 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.97
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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'}

Analyze 4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide 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

N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-bromoacetamide
CID 77078486
5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 154016852
tris[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-hydroxyphosphanium
CID 170560241
3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]propan-2-yl]propanamide
CID 164702946
N-[2-(2-azidoethoxy)ethyl]hexadecanamide
CID 141376233
tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312669
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-azidohexanamide
CID 171532583
tert-butyl N-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 164702959
3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-(2,2-dimethylpropyl)propanamide
CID 168855341
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-2-methylprop-2-enamide
CID 166176636
(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoate
CID 58473285
2-[2-(2-azidoethoxy)ethoxy]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl N-[2-[2-[2-[[4-amino-7-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[7-[2-[2-(2-azidoethoxy)ethoxy]ethoxycarbonylamino]-13-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-7-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]-3-oxohexyl]-4,10-dioxotridecoxy]ethoxy]ethyl]carbamate
CID 157401083

Frequently Asked Questions

What is the IUPAC name of 4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide?
The IUPAC name of 4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide (CID 170098519) is 4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide.
What is the SMILES notation for 4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide?
The canonical SMILES for 4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide is [N-]=[N+]=NCCOCCOCCOCCNC(=O)CCC(N)(CCC(=O)NCCOCCOCCOCCN=[N+]=[N-])CCC(=O)NCCOCCOCCOCCN=[N+]=[N-].
What is the InChIKey of 4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide?
The InChIKey is UQRQPTUPTWIMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65N13O12/c35-34(4-1-31(48)39-7-13-51-19-25-57-28-22-54-16-10-42-45-36,5-2-32(49)40-8-14-52-20-26-58-29-23-55-17-11-43-46-37)6-3-33(50)41-9-15-53-21-27-59-30-24-56-18-12-44-47-38/h1-30,35H2,(H,39,48)(H,40,49)(H,41,50).
What are the key properties of 4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide?
4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide has a molecular weight of 847.97 g/mol, XLogP of 1.45, 45 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,N'-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide is sourced from PubChem (CID 170098519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).