tert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C47H60F3N5O8 — CID 66587994

IUPACtert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C47H60F3N5O8/c1-6-55(7-2)39-16-17-41(40(32-39)42-31-37(18-19-51-42)43(56)53-33-35-12-9-15-38(30-35)47(48,49)50)54-44(57)36-14-8-11-34(29-36)13-10-21-59-23-25-61-27-28-62-26-24-60-22-20-52-45(58)63-46(3,4)5/h8-9,11-12,14-19,29-32H,6-7,10,13,20-28,33H2,1-5H3,(H,52,58)(H,53,56)(H,54,57)
InChIKeyWDRDVFQCOOWQNW-UHFFFAOYSA-N
MW880.02 g/mol
LogP8.32
Rot. Bonds25

About tert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 66587994) has the molecular formula C47H60F3N5O8 and a molecular weight of 880.02 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID66587994
Molecular FormulaC47H60F3N5O8
Molecular Weight880.02 g/mol
Exact Mass879.44
IUPAC Nametert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C47H60F3N5O8/c1-6-55(7-2)39-16-17-41(40(32-39)42-31-37(18-19-51-42)43(56)53-33-35-12-9-15-38(30-35)47(48,49)50)54-44(57)36-14-8-11-34(29-36)13-10-21-59-23-25-61-27-28-62-26-24-60-22-20-52-45(58)63-46(3,4)5/h8-9,11-12,14-19,29-32H,6-7,10,13,20-28,33H2,1-5H3,(H,52,58)(H,53,56)(H,54,57)
InChIKeyWDRDVFQCOOWQNW-UHFFFAOYSA-N
XLogP8.32
TPSA149.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.02
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]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-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 66587994) is tert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is WDRDVFQCOOWQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60F3N5O8/c1-6-55(7-2)39-16-17-41(40(32-39)42-31-37(18-19-51-42)43(56)53-33-35-12-9-15-38(30-35)47(48,49)50)54-44(57)36-14-8-11-34(29-36)13-10-21-59-23-25-61-27-28-62-26-24-60-22-20-52-45(58)63-46(3,4)5/h8-9,11-12,14-19,29-32H,6-7,10,13,20-28,33H2,1-5H3,(H,52,58)(H,53,56)(H,54,57).
What are the key properties of tert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 880.02 g/mol, XLogP of 8.32, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 66587994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).