tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C47H81N7O16 — CID 167207631

IUPACtert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCCCN(OCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(C(=O)N(C)C)cc2N=C(N)C1
InChIInChI=1S/C47H81N7O16/c1-7-13-54(44(56)40-35-38-8-9-39(43(55)53(5)6)36-41(38)52-42(48)37-40)69-16-12-50-45(57)49-10-14-59-17-19-61-21-23-63-25-27-65-29-31-67-33-34-68-32-30-66-28-26-64-24-22-62-20-18-60-15-11-51-46(58)70-47(2,3)4/h8-9,35-36H,7,10-34,37H2,1-6H3,(H2,48,52)(H,51,58)(H2,49,50,57)
InChIKeyINKOXANVOUPKRA-UHFFFAOYSA-N
MW1000.20 g/mol
LogP2.32
Rot. Bonds41

About tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 167207631) has the molecular formula C47H81N7O16 and a molecular weight of 1000.20 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID167207631
Molecular FormulaC47H81N7O16
Molecular Weight1000.20 g/mol
Exact Mass999.57
IUPAC Nametert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCCCN(OCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(C(=O)N(C)C)cc2N=C(N)C1
InChIInChI=1S/C47H81N7O16/c1-7-13-54(44(56)40-35-38-8-9-39(43(55)53(5)6)36-41(38)52-42(48)37-40)69-16-12-50-45(57)49-10-14-59-17-19-61-21-23-63-25-27-65-29-31-67-33-34-68-32-30-66-28-26-64-24-22-62-20-18-60-15-11-51-46(58)70-47(2,3)4/h8-9,35-36H,7,10-34,37H2,1-6H3,(H2,48,52)(H,51,58)(H2,49,50,57)
InChIKeyINKOXANVOUPKRA-UHFFFAOYSA-N
XLogP2.32
TPSA259.99 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds41
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.20
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 167207631) is tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CCCN(OCCNC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(C(=O)N(C)C)cc2N=C(N)C1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is INKOXANVOUPKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H81N7O16/c1-7-13-54(44(56)40-35-38-8-9-39(43(55)53(5)6)36-41(38)52-42(48)37-40)69-16-12-50-45(57)49-10-14-59-17-19-61-21-23-63-25-27-65-29-31-67-33-34-68-32-30-66-28-26-64-24-22-62-20-18-60-15-11-51-46(58)70-47(2,3)4/h8-9,35-36H,7,10-34,37H2,1-6H3,(H2,48,52)(H,51,58)(H2,49,50,57).
What are the key properties of tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1000.20 g/mol, XLogP of 2.32, 41 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-amino-8-(dimethylcarbamoyl)-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 167207631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).