methyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate

C42H58N12O12 — CID 166631936

IUPACmethyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)NCCOCCOCCNC(C)=O)CC(=O)NCCOCCOCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C42H58N12O12/c1-30(55)44-11-17-61-21-22-62-18-12-45-35(56)26-52(28-38(59)60-2)27-36(57)46-13-19-63-23-24-64-20-14-47-37(58)29-66-32-9-7-31(8-10-32)5-3-15-53-40-33(25-48-53)41-49-39(34-6-4-16-65-34)51-54(41)42(43)50-40/h4,6-10,16,25H,3,5,11-15,17-24,26-29H2,1-2H3,(H2,43,50)(H,44,55)(H,45,56)(H,46,57)(H,47,58)
InChIKeyKPVHJFSKFYOINM-UHFFFAOYSA-N
MW923.00 g/mol
LogP-0.65
Rot. Bonds32

About methyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate

methyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate (PubChem CID 166631936) has the molecular formula C42H58N12O12 and a molecular weight of 923.00 g/mol. Its IUPAC name is methyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate
PubChem CID166631936
Molecular FormulaC42H58N12O12
Molecular Weight923.00 g/mol
Exact Mass922.43
IUPAC Namemethyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)NCCOCCOCCNC(C)=O)CC(=O)NCCOCCOCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C42H58N12O12/c1-30(55)44-11-17-61-21-22-62-18-12-45-35(56)26-52(28-38(59)60-2)27-36(57)46-13-19-63-23-24-64-20-14-47-37(58)29-66-32-9-7-31(8-10-32)5-3-15-53-40-33(25-48-53)41-49-39(34-6-4-16-65-34)51-54(41)42(43)50-40/h4,6-10,16,25H,3,5,11-15,17-24,26-29H2,1-2H3,(H2,43,50)(H,44,55)(H,45,56)(H,46,57)(H,47,58)
InChIKeyKPVHJFSKFYOINM-UHFFFAOYSA-N
XLogP-0.65
TPSA292.15 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.00
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate (CID 166631936) is methyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate is COC(=O)CN(CC(=O)NCCOCCOCCNC(C)=O)CC(=O)NCCOCCOCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1.
What is the InChIKey of methyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate?
The InChIKey is KPVHJFSKFYOINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N12O12/c1-30(55)44-11-17-61-21-22-62-18-12-45-35(56)26-52(28-38(59)60-2)27-36(57)46-13-19-63-23-24-64-20-14-47-37(58)29-66-32-9-7-31(8-10-32)5-3-15-53-40-33(25-48-53)41-49-39(34-6-4-16-65-34)51-54(41)42(43)50-40/h4,6-10,16,25H,3,5,11-15,17-24,26-29H2,1-2H3,(H2,43,50)(H,44,55)(H,45,56)(H,46,57)(H,47,58).
What are the key properties of methyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate?
methyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate has a molecular weight of 923.00 g/mol, XLogP of -0.65, 32 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 166631936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).